(9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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

C65H59F9N20O8 — CID 158138790

About (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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 158138790) has the molecular formula C65H59F9N20O8 and a molecular weight of 1419.30 g/mol. Its IUPAC name is (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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: 158138790
• Molecular Formula: C65H59F9N20O8
• Molecular Weight: 1419.30 g/mol
• Exact Mass: 1418.47
• IUPAC Name: (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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: Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1.N#Cc1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1
• InChI: InChI=1S/C23H22F3N7O3.C22H20F3N7O3.C20H17F3N6O2/c1-12(23(24,25)26)9-18(34)15-3-4-17-20(29-15)33(14-6-8-32(17)11-14)22(35)31-21-27-7-5-16(30-21)19-10-28-13(2)36-19;1-12-27-10-18(35-12)15-5-8-26-20(29-15)30-21(34)32-13-6-9-31(11-13)16-3-2-14(28-19(16)32)17(33)4-7-22(23,24)25;21-20(22,23)7-5-16(30)14-2-3-15-18(26-14)29(13-6-8-28(15)11-13)19(31)27-17-4-1-12(9-24)10-25-17/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,27,30,31,35);2-3,5,8,10,13H,4,6-7,9,11H2,1H3,(H,26,29,30,34);1-4,10,13H,5-8,11H2,(H,25,27,31)/t12-,14-;2*13-/m000/s1
• InChIKey: FTRKLGVROUZLNL-ZUIWXYJRSA-N
• XLogP: 11.73
• TPSA: 336.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.30
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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 158138790) is (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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 Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)n2)o1.N#Cc1ccc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.

What is the InChIKey of (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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 FTRKLGVROUZLNL-ZUIWXYJRSA-N. The full InChI is InChI=1S/C23H22F3N7O3.C22H20F3N7O3.C20H17F3N6O2/c1-12(23(24,25)26)9-18(34)15-3-4-17-20(29-15)33(14-6-8-32(17)11-14)22(35)31-21-27-7-5-16(30-21)19-10-28-13(2)36-19;1-12-27-10-18(35-12)15-5-8-26-20(29-15)30-21(34)32-13-6-9-31(11-13)16-3-2-14(28-19(16)32)17(33)4-7-22(23,24)25;21-20(22,23)7-5-16(30)14-2-3-15-18(26-14)29(13-6-8-28(15)11-13)19(31)27-17-4-1-12(9-24)10-25-17/h3-5,7,10,12,14H,6,8-9,11H2,1-2H3,(H,27,30,31,35);2-3,5,8,10,13H,4,6-7,9,11H2,1H3,(H,26,29,30,34);1-4,10,13H,5-8,11H2,(H,25,27,31)/t12-,14-;2*13-/m000/s1.

What are the key properties of (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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 1419.30 g/mol, XLogP of 11.73, 14 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(5-cyano-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-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-[4-(2-methyl-1,3-oxazol-5-yl)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 158138790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).