(9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C83H89F8N21O8 — CID 157354388

About (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157354388) has the molecular formula C83H89F8N21O8 and a molecular weight of 1660.75 g/mol. Its IUPAC name is (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157354388
• Molecular Formula: C83H89F8N21O8
• Molecular Weight: 1660.75 g/mol
• Exact Mass: 1659.71
• IUPAC Name: (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)(C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(F)(F)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.N[C@@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(C[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H22F3N5O2.C21H25N5O2.C20H21F3N6O2.C20H21F2N5O2/c23-22(24,25)15(13-4-5-13)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-3-1-2-9-26-19;1-21(2,3)12-17(27)15-7-8-16-19(23-15)26(14-9-11-25(16)13-14)20(28)24-18-6-4-5-10-22-18;21-20(22,23)16(24)7-6-15(30)13-4-5-14-18(26-13)29(12-8-10-28(14)11-12)19(31)27-17-3-1-2-9-25-17;1-20(21,22)9-7-16(28)14-5-6-15-18(24-14)27(13-8-11-26(15)12-13)19(29)25-17-4-2-3-10-23-17/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,26,28,32);4-8,10,14H,9,11-13H2,1-3H3,(H,22,24,28);1-5,9,12,16H,6-8,10-11,24H2,(H,25,27,31);2-6,10,13H,7-9,11-12H2,1H3,(H,23,25,29)/t14-,15+;14-;12-,16-;13-/m0000/s1
• InChIKey: BHXJBWONOFUPKU-ODYVFATNSA-N
• XLogP: 14.68
• TPSA: 339.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.75
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157354388) is (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-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-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)(C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(F)(F)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.N[C@@H](CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(C[C@H](C1CC1)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is BHXJBWONOFUPKU-ODYVFATNSA-N. The full InChI is InChI=1S/C22H22F3N5O2.C21H25N5O2.C20H21F3N6O2.C20H21F2N5O2/c23-22(24,25)15(13-4-5-13)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-3-1-2-9-26-19;1-21(2,3)12-17(27)15-7-8-16-19(23-15)26(14-9-11-25(16)13-14)20(28)24-18-6-4-5-10-22-18;21-20(22,23)16(24)7-6-15(30)13-4-5-14-18(26-13)29(12-8-10-28(14)11-12)19(31)27-17-3-1-2-9-25-17;1-20(21,22)9-7-16(28)14-5-6-15-18(24-14)27(13-8-11-26(15)12-13)19(29)25-17-4-2-3-10-23-17/h1-3,6-7,9,13-15H,4-5,8,10-12H2,(H,26,28,32);4-8,10,14H,9,11-13H2,1-3H3,(H,22,24,28);1-5,9,12,16H,6-8,10-11,24H2,(H,25,27,31);2-6,10,13H,7-9,11-12H2,1H3,(H,23,25,29)/t14-,15+;14-;12-,16-;13-/m0000/s1.

What are the key properties of (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1660.75 g/mol, XLogP of 14.68, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(4S)-4-amino-5,5,5-trifluoropentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-3-cyclopropyl-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(4,4-difluoropentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3,3-dimethylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157354388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).