(9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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

C79H79ClF8N24O8 — CID 157292976

About (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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 157292976) has the molecular formula C79H79ClF8N24O8 and a molecular weight of 1680.10 g/mol. Its IUPAC name is (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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: 157292976
• Molecular Formula: C79H79ClF8N24O8
• Molecular Weight: 1680.10 g/mol
• Exact Mass: 1678.61
• IUPAC Name: (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)Nc1ccn[nH]1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccncn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1ccc(Cl)cn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H21F2N7O2.C20H20ClN5O2.C19H19F3N6O2.C18H19F3N6O2/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;21-13-3-6-18(22-10-13)24-20(28)26-14-7-8-25(11-14)16-5-4-15(23-19(16)26)17(27)9-12-1-2-12;1-11(19(20,21)22)8-15(29)13-2-3-14-17(25-13)28(12-5-7-27(14)9-12)18(30)26-16-4-6-23-10-24-16;1-10(18(19,20)21)8-14(28)12-2-3-13-16(23-12)27(11-5-7-26(13)9-11)17(29)24-15-4-6-22-25-15/h2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);3-6,10,12,14H,1-2,7-9,11H2,(H,22,24,28);2-4,6,10-12H,5,7-9H2,1H3,(H,23,24,26,30);2-4,6,10-11H,5,7-9H2,1H3,(H2,22,24,25,29)/t12-,13+;14-;11-,12-;10-,11-/m1000/s1
• InChIKey: BBACEPMWCUNGQZ-MYQMCMAISA-N
• XLogP: 13.74
• TPSA: 371.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.10
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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 157292976) is (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)Nc1ccn[nH]1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccncn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1ccc(Cl)cn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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 BBACEPMWCUNGQZ-MYQMCMAISA-N. The full InChI is InChI=1S/C22H21F2N7O2.C20H20ClN5O2.C19H19F3N6O2.C18H19F3N6O2/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;21-13-3-6-18(22-10-13)24-20(28)26-14-7-8-25(11-14)16-5-4-15(23-19(16)26)17(27)9-12-1-2-12;1-11(19(20,21)22)8-15(29)13-2-3-14-17(25-13)28(12-5-7-27(14)9-12)18(30)26-16-4-6-23-10-24-16;1-10(18(19,20)21)8-14(28)12-2-3-13-16(23-12)27(11-5-7-26(13)9-11)17(29)24-15-4-6-22-25-15/h2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);3-6,10,12,14H,1-2,7-9,11H2,(H,22,24,28);2-4,6,10-12H,5,7-9H2,1H3,(H,23,24,26,30);2-4,6,10-11H,5,7-9H2,1H3,(H2,22,24,25,29)/t12-,13+;14-;11-,12-;10-,11-/m1000/s1.

What are the key properties of (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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 1680.10 g/mol, XLogP of 13.74, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(5-chloro-2-pyridinyl)-5-(2-cyclopropylacetyl)-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-(1H-pyrazol-5-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)-N-pyrimidin-4-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 157292976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).