5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate

C162H178F8N44O16P2 — CID 162075980

IUPAC5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate
SMILESNN.O.PP.[2H]C1([2H])CC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N)N(c2ccn3ncc(C(=O)O)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N2C(=O)c3ccccc3C2=O)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]F
InChIInChI=1S/C30H29FN6O4.C30H25FN6O4.C22H27FN6O2.C20H23FN6O2.3C20H21FN6O.FH.H4N2.H2O.H4P2/c2*1-3-41-30(40)23-17-33-36-14-12-26(34-27(23)36)35-13-6-9-25(35)22-15-19(31)16-32-24(22)11-10-18(2)37-28(38)20-7-4-5-8-21(20)29(37)39;1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29;3*1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12;;1-2;;1-2/h4-5,7-8,12,14-18,25H,3,6,9-11,13H2,1-2H3;4-5,7-8,12,14-18,25H,3,6,9,13H2,1-2H3;8,10-14,19H,3-7,9,24H2,1-2H3;6,8-12,17H,2-5,7,22H2,1H3,(H,28,29);3*6,8-12,17H,2-5,7H2,1H3,(H,24,28);1H;1-2H2;1H2;1-2H2/t2*18-,25?;14-,19?;2*12-,17?;12-,17+;12-,17-;;;;/m1111111..../s1/i6D2,10D2,11D2;6D2;4D2,6D2,7D2;4*2D2,4D2,5D2;;;;/hD
InChIKeyNYAMXZUVXBYXEV-QGCNKCLQSA-N
MW3250.67 g/mol
LogP20.67
Rot. Bonds26

About 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate

5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate (PubChem CID 162075980) has the molecular formula C162H178F8N44O16P2 and a molecular weight of 3250.67 g/mol. Its IUPAC name is 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate.

Molecular Properties

Compound Name5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate
PubChem CID162075980
Molecular FormulaC162H178F8N44O16P2
Molecular Weight3250.67 g/mol
Exact Mass3248.63
IUPAC Name5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate
SMILESNN.O.PP.[2H]C1([2H])CC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N)N(c2ccn3ncc(C(=O)O)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N2C(=O)c3ccccc3C2=O)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]F
InChIInChI=1S/C30H29FN6O4.C30H25FN6O4.C22H27FN6O2.C20H23FN6O2.3C20H21FN6O.FH.H4N2.H2O.H4P2/c2*1-3-41-30(40)23-17-33-36-14-12-26(34-27(23)36)35-13-6-9-25(35)22-15-19(31)16-32-24(22)11-10-18(2)37-28(38)20-7-4-5-8-21(20)29(37)39;1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29;3*1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12;;1-2;;1-2/h4-5,7-8,12,14-18,25H,3,6,9-11,13H2,1-2H3;4-5,7-8,12,14-18,25H,3,6,9,13H2,1-2H3;8,10-14,19H,3-7,9,24H2,1-2H3;6,8-12,17H,2-5,7,22H2,1H3,(H,28,29);3*6,8-12,17H,2-5,7H2,1H3,(H,24,28);1H;1-2H2;1H2;1-2H2/t2*18-,25?;14-,19?;2*12-,17?;12-,17+;12-,17-;;;;/m1111111..../s1/i6D2,10D2,11D2;6D2;4D2,6D2,7D2;4*2D2,4D2,5D2;;;;/hD
InChIKeyNYAMXZUVXBYXEV-QGCNKCLQSA-N
XLogP20.67
TPSA738.08 Ų
H-Bond Donors8
H-Bond Acceptors53
Rotatable Bonds26
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003250.67
LogP ≤ 520.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1053

Analyze 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate with MolForge

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What is the IUPAC name of 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate?
The IUPAC name of 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate (CID 162075980) is 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate.
What is the SMILES notation for 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate?
The canonical SMILES for 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate is NN.O.PP.[2H]C1([2H])CC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N)N(c2ccn3ncc(C(=O)O)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC(c2cc(F)cnc2C([2H])([2H])C([2H])([2H])[C@@H](C)N2C(=O)c3ccccc3C2=O)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.[2H]C1([2H])CC2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=O)c3cnn4ccc(nc34)N2C1.[2H]F.
What is the InChIKey of 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate?
The InChIKey is NYAMXZUVXBYXEV-QGCNKCLQSA-N. The full InChI is InChI=1S/C30H29FN6O4.C30H25FN6O4.C22H27FN6O2.C20H23FN6O2.3C20H21FN6O.FH.H4N2.H2O.H4P2/c2*1-3-41-30(40)23-17-33-36-14-12-26(34-27(23)36)35-13-6-9-25(35)22-15-19(31)16-32-24(22)11-10-18(2)37-28(38)20-7-4-5-8-21(20)29(37)39;1-3-31-22(30)17-13-26-29-10-8-20(27-21(17)29)28-9-4-5-19(28)16-11-15(23)12-25-18(16)7-6-14(2)24;1-12(22)4-5-16-14(9-13(21)10-23-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-24-27)20(28)29;3*1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12;;1-2;;1-2/h4-5,7-8,12,14-18,25H,3,6,9-11,13H2,1-2H3;4-5,7-8,12,14-18,25H,3,6,9,13H2,1-2H3;8,10-14,19H,3-7,9,24H2,1-2H3;6,8-12,17H,2-5,7,22H2,1H3,(H,28,29);3*6,8-12,17H,2-5,7H2,1H3,(H,24,28);1H;1-2H2;1H2;1-2H2/t2*18-,25?;14-,19?;2*12-,17?;12-,17+;12-,17-;;;;/m1111111..../s1/i6D2,10D2,11D2;6D2;4D2,6D2,7D2;4*2D2,4D2,5D2;;;;/hD.
What are the key properties of 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate?
5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate has a molecular weight of 3250.67 g/mol, XLogP of 20.67, 26 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[2-[2-[(3R)-3-amino-1,1,2,2-tetradeuteriobutyl]-5-fluoro-3-pyridinyl]-4,4-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[2-[(3R)-3-(1,3-dioxoisoindol-2-yl)but-1-ynyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-[(3R)-1,1,2,2-tetradeuterio-3-(1,3-dioxoisoindol-2-yl)butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;hydrazine;phosphanylphosphane;hydrate is sourced from PubChem (CID 162075980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).