(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid

C116H132Br4F8N26O21 — CID 159764408

IUPAC(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CNC(=O)C(F)(F)CC=CCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CNC(=O)C(F)(F)CCCCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.O=C1Nc2nc(Br)ccc2COCCCCC(F)(F)C(=O)NC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ncc1NCC(=O)O
InChIInChI=1S/C34H34BrF2N9O5.C24H31BrF2N4O5.C24H29BrF2N4O5.C19H23BrF2N4O3.C15H15N5O3/c1-18(47)29-22-9-23(21-12-38-19(2)39-13-21)40-14-25(22)45(44-29)15-28(48)46-24-10-33(11-26(33)46)17-41-32(50)34(36,37)7-3-4-8-51-16-20-5-6-27(35)42-30(20)43-31(24)49;2*1-22(2,3)36-21(34)31-15-10-23(11-16(23)31)13-28-20(33)24(26,27)8-4-5-9-35-12-14-6-7-17(25)29-18(14)30-19(15)32;20-14-4-3-11-9-29-6-2-1-5-19(21,22)17(28)23-10-18-7-12(24-13(18)8-18)16(27)26-15(11)25-14;1-8(21)15(16)11-3-12(10-4-17-9(2)18-5-10)19-6-13(11)20-7-14(22)23/h5-6,9,12-14,24,26H,3-4,7-8,10-11,15-17H2,1-2H3,(H,41,50)(H,42,43,49);6-7,15-16H,4-5,8-13H2,1-3H3,(H,28,33)(H,29,30,32);4-7,15-16H,8-13H2,1-3H3,(H,28,33)(H,29,30,32);3-4,12-13,24H,1-2,5-10H2,(H,23,28)(H,25,26,27);3-6,16,20H,7H2,1-2H3,(H,22,23)/b;;;;16-15+/t24-,26+,33-;2*15-,16+,23-;12-,13+,18-;/m0000./s1
InChIKeyNFHSXMBIFOWFDM-UQZYZKGCSA-N
MW2698.09 g/mol
LogP15.44
Rot. Bonds10

About (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid (PubChem CID 159764408) has the molecular formula C116H132Br4F8N26O21 and a molecular weight of 2698.09 g/mol. Its IUPAC name is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid
PubChem CID159764408
Molecular FormulaC116H132Br4F8N26O21
Molecular Weight2698.09 g/mol
Exact Mass2692.67
IUPAC Name(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CNC(=O)C(F)(F)CC=CCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CNC(=O)C(F)(F)CCCCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.O=C1Nc2nc(Br)ccc2COCCCCC(F)(F)C(=O)NC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ncc1NCC(=O)O
InChIInChI=1S/C34H34BrF2N9O5.C24H31BrF2N4O5.C24H29BrF2N4O5.C19H23BrF2N4O3.C15H15N5O3/c1-18(47)29-22-9-23(21-12-38-19(2)39-13-21)40-14-25(22)45(44-29)15-28(48)46-24-10-33(11-26(33)46)17-41-32(50)34(36,37)7-3-4-8-51-16-20-5-6-27(35)42-30(20)43-31(24)49;2*1-22(2,3)36-21(34)31-15-10-23(11-16(23)31)13-28-20(33)24(26,27)8-4-5-9-35-12-14-6-7-17(25)29-18(14)30-19(15)32;20-14-4-3-11-9-29-6-2-1-5-19(21,22)17(28)23-10-18-7-12(24-13(18)8-18)16(27)26-15(11)25-14;1-8(21)15(16)11-3-12(10-4-17-9(2)18-5-10)19-6-13(11)20-7-14(22)23/h5-6,9,12-14,24,26H,3-4,7-8,10-11,15-17H2,1-2H3,(H,41,50)(H,42,43,49);6-7,15-16H,4-5,8-13H2,1-3H3,(H,28,33)(H,29,30,32);4-7,15-16H,8-13H2,1-3H3,(H,28,33)(H,29,30,32);3-4,12-13,24H,1-2,5-10H2,(H,23,28)(H,25,26,27);3-6,16,20H,7H2,1-2H3,(H,22,23)/b;;;;16-15+/t24-,26+,33-;2*15-,16+,23-;12-,13+,18-;/m0000./s1
InChIKeyNFHSXMBIFOWFDM-UQZYZKGCSA-N
XLogP15.44
TPSA615.18 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds10
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002698.09
LogP ≤ 515.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid with MolForge

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Related Compounds

US11053253, Cmp No. T-157
CID 146951337
US11053253, Cmp No. T-171
CID 148446429
US11053253, Cmp No. T-120
CID 152834427
US11053253, Cmp No. T-170
CID 153306557
US11053253, Cmp No. T-169
CID 153306574
US11053253, Cmp No. T-119
CID 153306657
US11053253, Cmp No. T-225
CID 153306732
US11053253, Cmp No. T-224
CID 153306899
US11084800, Cpd No. 255
CID 162533550
US11053253, Cmp No. T-160
CID 153306469
US11053253, Cmp No. T-54
CID 153306475
US11053253, Cmp No. T-116
CID 153306484

Frequently Asked Questions

What is the IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid?
The IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid (CID 159764408) is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid.
What is the SMILES notation for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid?
The canonical SMILES for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(F)(F)CCCCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CNC(=O)C(F)(F)CC=CCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.CC(C)(C)OC(=O)N1[C@H]2C[C@@]3(CNC(=O)C(F)(F)CCCCOCc4ccc(Br)nc4NC2=O)C[C@@H]13.O=C1Nc2nc(Br)ccc2COCCCCC(F)(F)C(=O)NC[C@@]23C[C@@H]1N[C@@H]2C3.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ncc1NCC(=O)O.
What is the InChIKey of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid?
The InChIKey is NFHSXMBIFOWFDM-UQZYZKGCSA-N. The full InChI is InChI=1S/C34H34BrF2N9O5.C24H31BrF2N4O5.C24H29BrF2N4O5.C19H23BrF2N4O3.C15H15N5O3/c1-18(47)29-22-9-23(21-12-38-19(2)39-13-21)40-14-25(22)45(44-29)15-28(48)46-24-10-33(11-26(33)46)17-41-32(50)34(36,37)7-3-4-8-51-16-20-5-6-27(35)42-30(20)43-31(24)49;2*1-22(2,3)36-21(34)31-15-10-23(11-16(23)31)13-28-20(33)24(26,27)8-4-5-9-35-12-14-6-7-17(25)29-18(14)30-19(15)32;20-14-4-3-11-9-29-6-2-1-5-19(21,22)17(28)23-10-18-7-12(24-13(18)8-18)16(27)26-15(11)25-14;1-8(21)15(16)11-3-12(10-4-17-9(2)18-5-10)19-6-13(11)20-7-14(22)23/h5-6,9,12-14,24,26H,3-4,7-8,10-11,15-17H2,1-2H3,(H,41,50)(H,42,43,49);6-7,15-16H,4-5,8-13H2,1-3H3,(H,28,33)(H,29,30,32);4-7,15-16H,8-13H2,1-3H3,(H,28,33)(H,29,30,32);3-4,12-13,24H,1-2,5-10H2,(H,23,28)(H,25,26,27);3-6,16,20H,7H2,1-2H3,(H,22,23)/b;;;;16-15+/t24-,26+,33-;2*15-,16+,23-;12-,13+,18-;/m0000./s1.
What are the key properties of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid?
(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid has a molecular weight of 2698.09 g/mol, XLogP of 15.44, 10 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;(1R,20S,22R)-15-bromo-5,5-difluoro-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-4,19-dione;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-21-carboxylate;tert-butyl (1R,20S,22R)-15-bromo-5,5-difluoro-4,19-dioxo-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-12(17),13,15-triene-21-carboxylate;2-[[6-(2-methylpyrimidin-5-yl)-4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetic acid is sourced from PubChem (CID 159764408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).