(9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C83H79F13N22O8 — CID 157340365

About (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 157340365) has the molecular formula C83H79F13N22O8 and a molecular weight of 1759.66 g/mol. Its IUPAC name is (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 157340365
• Molecular Formula: C83H79F13N22O8
• Molecular Weight: 1759.66 g/mol
• Exact Mass: 1758.62
• IUPAC Name: (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1cc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)ncc1F.O=C(CCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C24H22FN5O2.C21H21F4N5O2.C20H18F5N5O2.C18H18F3N7O2/c25-17-5-3-4-16(14-17)7-10-21(31)19-8-9-20-23(27-19)30(18-11-13-29(20)15-18)24(32)28-22-6-1-2-12-26-22;1-11-7-18(26-9-14(11)22)28-20(32)30-13-5-6-29(10-13)16-4-3-15(27-19(16)30)17(31)8-12(2)21(23,24)25;1-10(20(23,24)25)6-16(31)14-2-3-15-18(27-14)30(12-4-5-29(15)9-12)19(32)28-17-13(22)7-11(21)8-26-17;1-10(18(19,20)21)24-16(29)12-2-3-13-15(25-12)28(11-4-7-27(13)9-11)17(30)26-14-8-22-5-6-23-14/h1-6,8-9,12,14,18H,7,10-11,13,15H2,(H,26,28,32);3-4,7,9,12-13H,5-6,8,10H2,1-2H3,(H,26,28,32);2-3,7-8,10,12H,4-6,9H2,1H3,(H,26,28,32);2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,24,29)(H,23,26,30)/t18-;12-,13-;10-,12-;10-,11+/m0001/s1
• InChIKey: BGIAODZANXSLSH-GXKDGMCSSA-N
• XLogP: 14.73
• TPSA: 338.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.66
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 157340365) is (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1cc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)ncc1F.O=C(CCc1cccc(F)c1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is BGIAODZANXSLSH-GXKDGMCSSA-N. The full InChI is InChI=1S/C24H22FN5O2.C21H21F4N5O2.C20H18F5N5O2.C18H18F3N7O2/c25-17-5-3-4-16(14-17)7-10-21(31)19-8-9-20-23(27-19)30(18-11-13-29(20)15-18)24(32)28-22-6-1-2-12-26-22;1-11-7-18(26-9-14(11)22)28-20(32)30-13-5-6-29(10-13)16-4-3-15(27-19(16)30)17(31)8-12(2)21(23,24)25;1-10(20(23,24)25)6-16(31)14-2-3-15-18(27-14)30(12-4-5-29(15)9-12)19(32)28-17-13(22)7-11(21)8-26-17;1-10(18(19,20)21)24-16(29)12-2-3-13-15(25-12)28(11-4-7-27(13)9-11)17(30)26-14-8-22-5-6-23-14/h1-6,8-9,12,14,18H,7,10-11,13,15H2,(H,26,28,32);3-4,7,9,12-13H,5-6,8,10H2,1-2H3,(H,26,28,32);2-3,7-8,10,12H,4-6,9H2,1H3,(H,26,28,32);2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,24,29)(H,23,26,30)/t18-;12-,13-;10-,12-;10-,11+/m0001/s1.

What are the key properties of (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

(9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1759.66 g/mol, XLogP of 14.73, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(3,5-difluoro-2-pyridinyl)-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-fluoro-4-methyl-2-pyridinyl)-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-[3-(3-fluorophenyl)propanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyrazin-2-yl-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 157340365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).