(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C96H91F9N28O7 — CID 157260331

About (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157260331) has the molecular formula C96H91F9N28O7 and a molecular weight of 1919.95 g/mol. Its IUPAC name is (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157260331
• Molecular Formula: C96H91F9N28O7
• Molecular Weight: 1919.95 g/mol
• Exact Mass: 1918.75
• IUPAC Name: (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4ccn(C)n4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C(F)(F)F)ccn2)[C@H]2CCN3C2)ccn1.O=C(Nc1ccccn1)N1c2nc(C3=N[C@@H](C(F)(F)F)CO3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H23F3N8O.C26H27F3N6O3.C25H24N8O.C19H17F3N6O2/c1-15-11-17(6-8-30-15)20-3-4-21-24(32-20)37(18-7-10-36(21)13-18)25(38)33-22-12-16(5-9-31-22)19-14-35(2)34-23(19)26(27,28)29;1-25(2,37)10-13-38-23-30-11-8-21(32-23)33-24(36)35-18-9-12-34(15-18)20-7-6-19(31-22(20)35)16-4-3-5-17(14-16)26(27,28)29;1-16-13-17(5-9-26-16)20-3-4-22-24(28-20)33(19-7-12-32(22)15-19)25(34)29-23-14-18(6-10-27-23)21-8-11-31(2)30-21;20-19(21,22)14-10-30-17(25-14)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(29)26-15-3-1-2-7-23-15/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38);3-8,11,14,18,37H,9-10,12-13,15H2,1-2H3,(H,30,32,33,36);3-6,8-11,13-14,19H,7,12,15H2,1-2H3,(H,27,29,34);1-5,7,11,14H,6,8-10H2,(H,23,26,29)/t2*18-;19-;11-,14+/m0000/s1
• InChIKey: AXJLSMHTAUSAOB-ALNOJMCPSA-N
• XLogP: 16.32
• TPSA: 370.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.95
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157260331) is (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-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)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)n1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4ccn(C)n4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C(F)(F)F)ccn2)[C@H]2CCN3C2)ccn1.O=C(Nc1ccccn1)N1c2nc(C3=N[C@@H](C(F)(F)F)CO3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is AXJLSMHTAUSAOB-ALNOJMCPSA-N. The full InChI is InChI=1S/C26H23F3N8O.C26H27F3N6O3.C25H24N8O.C19H17F3N6O2/c1-15-11-17(6-8-30-15)20-3-4-21-24(32-20)37(18-7-10-36(21)13-18)25(38)33-22-12-16(5-9-31-22)19-14-35(2)34-23(19)26(27,28)29;1-25(2,37)10-13-38-23-30-11-8-21(32-23)33-24(36)35-18-9-12-34(15-18)20-7-6-19(31-22(20)35)16-4-3-5-17(14-16)26(27,28)29;1-16-13-17(5-9-26-16)20-3-4-22-24(28-20)33(19-7-12-32(22)15-19)25(34)29-23-14-18(6-10-27-23)21-8-11-31(2)30-21;20-19(21,22)14-10-30-17(25-14)12-4-5-13-16(24-12)28(11-6-8-27(13)9-11)18(29)26-15-3-1-2-7-23-15/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38);3-8,11,14,18,37H,9-10,12-13,15H2,1-2H3,(H,30,32,33,36);3-6,8-11,13-14,19H,7,12,15H2,1-2H3,(H,27,29,34);1-5,7,11,14H,6,8-10H2,(H,23,26,29)/t2*18-;19-;11-,14+/m0000/s1.

What are the key properties of (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1919.95 g/mol, XLogP of 16.32, 14 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(4R)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157260331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).