5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate

C121H128F9N31O18P2S — CID 158409193

About 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate

5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate (PubChem CID 158409193) has the molecular formula C121H128F9N31O18P2S and a molecular weight of 2580.62 g/mol. Its IUPAC name is 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate.

Molecular Properties

• Compound Name: 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate
• PubChem CID: 158409193
• Molecular Formula: C121H128F9N31O18P2S
• Molecular Weight: 2580.62 g/mol
• Exact Mass: 2578.98
• IUPAC Name: 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate
• SMILES: NN.O.PP.[2H]C1([2H])CCC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2CC[C@@H](C)N)N1c1ccn2ncc(C(=O)O)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2CC[C@@H](C)N)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2OS(=O)(=O)C(F)(F)F)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]F
• InChI: InChI=1S/2C30H25FN6O4.C22H27FN6O2.C20H23FN6O2.C19H17F4N5O5S.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;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;;1-2;;1-2/h2*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);5,7-10,14H,2-4,6H2,1H3;1H;1-2H2;1H2;1-2H2/t2*18-,25?;14-,19?;12-,17?;;;;;/m1111...../s1/i2*13D2;9D2;7D2;6D2;;;;/hD
• InChIKey: MIZJNTJGPUOFKR-FHZKXEPKSA-N
• XLogP: 15.09
• TPSA: 627.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2580.62
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate?

The IUPAC name of 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate (CID 158409193) is 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate.

What is the SMILES notation for 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate?

The canonical SMILES for 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate is NN.O.PP.[2H]C1([2H])CCC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2C#C[C@@H](C)N2C(=O)c3ccccc3C2=O)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2CC[C@@H](C)N)N1c1ccn2ncc(C(=O)O)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2CC[C@@H](C)N)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]C1([2H])CCC(c2cc(F)cnc2OS(=O)(=O)C(F)(F)F)N1c1ccn2ncc(C(=O)OCC)c2n1.[2H]F.

What is the InChIKey of 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate?

The InChIKey is MIZJNTJGPUOFKR-FHZKXEPKSA-N. The full InChI is InChI=1S/2C30H25FN6O4.C22H27FN6O2.C20H23FN6O2.C19H17F4N5O5S.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;1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23;;1-2;;1-2/h2*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);5,7-10,14H,2-4,6H2,1H3;1H;1-2H2;1H2;1-2H2/t2*18-,25?;14-,19?;12-,17?;;;;;/m1111...../s1/i2*13D2;9D2;7D2;6D2;;;;/hD.

What are the key properties of 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate?

5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate has a molecular weight of 2580.62 g/mol, XLogP of 15.09, 29 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-[5-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-2,2-dideuteriopyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[2,2-dideuterio-5-[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-[2,2-dideuterio-5-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(2H)fluorane;hydrazine;phosphanylphosphane;hydrate is sourced from PubChem (CID 158409193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).