(9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C93H97F6N23O6 — CID 160504098

About (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 160504098) has the molecular formula C93H97F6N23O6 and a molecular weight of 1746.94 g/mol. Its IUPAC name is (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 160504098
• Molecular Formula: C93H97F6N23O6
• Molecular Weight: 1746.94 g/mol
• Exact Mass: 1745.79
• IUPAC Name: (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)(C)NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(N4CCOCC4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2nccc(-c4cnc(C)o4)n2)[C@H]2CCN3C2)ccn1.O=C(NC1CCCCC1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C25H27N7O2.C24H22N8O2.C23H25F3N4O.C21H23F3N4O/c1-17-14-18(4-7-26-17)21-2-3-22-24(28-21)32(20-6-9-31(22)16-20)25(33)29-23-15-19(5-8-27-23)30-10-12-34-13-11-30;1-14-11-16(5-8-25-14)18-3-4-20-22(28-18)32(17-7-10-31(20)13-17)24(33)30-23-26-9-6-19(29-23)21-12-27-15(2)34-21;24-23(25,26)16-6-4-5-15(13-16)19-9-10-20-21(28-19)30(18-11-12-29(20)14-18)22(31)27-17-7-2-1-3-8-17;1-20(2,3)26-19(29)28-15-9-10-27(12-15)17-8-7-16(25-18(17)28)13-5-4-6-14(11-13)21(22,23)24/h2-5,7-8,14-15,20H,6,9-13,16H2,1H3,(H,27,29,33);3-6,8-9,11-12,17H,7,10,13H2,1-2H3,(H,26,29,30,33);4-6,9-10,13,17-18H,1-3,7-8,11-12,14H2,(H,27,31);4-8,11,15H,9-10,12H2,1-3H3,(H,26,29)/t20-;17-;18-;15-/m0000/s1
• InChIKey: QSDVUOIBWZGQNL-RQUXLYOJSA-N
• XLogP: 17.03
• TPSA: 296.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.94
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 160504098) is (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-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-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)(C)NC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(N4CCOCC4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2nccc(-c4cnc(C)o4)n2)[C@H]2CCN3C2)ccn1.O=C(NC1CCCCC1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is QSDVUOIBWZGQNL-RQUXLYOJSA-N. The full InChI is InChI=1S/C25H27N7O2.C24H22N8O2.C23H25F3N4O.C21H23F3N4O/c1-17-14-18(4-7-26-17)21-2-3-22-24(28-21)32(20-6-9-31(22)16-20)25(33)29-23-15-19(5-8-27-23)30-10-12-34-13-11-30;1-14-11-16(5-8-25-14)18-3-4-20-22(28-18)32(17-7-10-31(20)13-17)24(33)30-23-26-9-6-19(29-23)21-12-27-15(2)34-21;24-23(25,26)16-6-4-5-15(13-16)19-9-10-20-21(28-19)30(18-11-12-29(20)14-18)22(31)27-17-7-2-1-3-8-17;1-20(2,3)26-19(29)28-15-9-10-27(12-15)17-8-7-16(25-18(17)28)13-5-4-6-14(11-13)21(22,23)24/h2-5,7-8,14-15,20H,6,9-13,16H2,1H3,(H,27,29,33);3-6,8-9,11-12,17H,7,10,13H2,1-2H3,(H,26,29,30,33);4-6,9-10,13,17-18H,1-3,7-8,11-12,14H2,(H,27,31);4-8,11,15H,9-10,12H2,1-3H3,(H,26,29)/t20-;17-;18-;15-/m0000/s1.

What are the key properties of (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1746.94 g/mol, XLogP of 17.03, 9 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclohexyl-5-[3-(trifluoromethyl)phenyl]-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-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 160504098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).