(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C82H78F11N27O8 — CID 162189219

About (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 162189219) has the molecular formula C82H78F11N27O8 and a molecular weight of 1778.68 g/mol. Its IUPAC name is (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 162189219
• Molecular Formula: C82H78F11N27O8
• Molecular Weight: 1778.68 g/mol
• Exact Mass: 1777.64
• IUPAC Name: (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H21F2N7O2.2C21H20F3N7O2.C18H17F3N6O2/c1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;1-11(21(22,23)24)8-16(32)14-2-3-15-18(27-14)31(13-5-7-30(15)10-13)20(33)29-19-26-9-12-4-6-25-17(12)28-19;1-11-2-3-13-17(25-11)28-29-18(13)27-20(33)31-12-7-9-30(10-12)15-5-4-14(26-19(15)31)16(32)6-8-21(22,23)24;19-18(20,21)5-3-14(28)12-1-2-13-16(24-12)27(11-4-8-26(13)10-11)17(29)25-15-9-22-6-7-23-15/h2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H2,25,26,28,29,33);2-5,12H,6-10H2,1H3,(H2,25,27,28,29,33);1-2,6-7,9,11H,3-5,8,10H2,(H,23,25,29)/t12-,13+;11-,13-;12-;11-/m1000/s1
• InChIKey: ZQBNJGNEFBACML-AFWKVYNXSA-N
• XLogP: 14.12
• TPSA: 412.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.68
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 162189219) is (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc3cc[nH]c3n1)[C@H]1CCN2C1)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is ZQBNJGNEFBACML-AFWKVYNXSA-N. The full InChI is InChI=1S/C22H21F2N7O2.2C21H20F3N7O2.C18H17F3N6O2/c1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;1-11(21(22,23)24)8-16(32)14-2-3-15-18(27-14)31(13-5-7-30(15)10-13)20(33)29-19-26-9-12-4-6-25-17(12)28-19;1-11-2-3-13-17(25-11)28-29-18(13)27-20(33)31-12-7-9-30(10-12)15-5-4-14(26-19(15)31)16(32)6-8-21(22,23)24;19-18(20,21)5-3-14(28)12-1-2-13-16(24-12)27(11-4-8-26(13)10-11)17(29)25-15-9-22-6-7-23-15/h2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H2,25,26,28,29,33);2-5,12H,6-10H2,1H3,(H2,25,27,28,29,33);1-2,6-7,9,11H,3-5,8,10H2,(H,23,25,29)/t12-,13+;11-,13-;12-;11-/m1000/s1.

What are the key properties of (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1778.68 g/mol, XLogP of 14.12, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 162189219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).