(9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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

C69H69F9N20O9 — CID 158610495

About (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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 158610495) has the molecular formula C69H69F9N20O9 and a molecular weight of 1493.42 g/mol. Its IUPAC name is (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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: 158610495
• Molecular Formula: C69H69F9N20O9
• Molecular Weight: 1493.42 g/mol
• Exact Mass: 1492.54
• IUPAC Name: (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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: CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cn[nH]c3)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)c(=O)n(C)c2)o1
• InChI: InChI=1S/C25H25F3N6O4.C22H21F3N8O2.C22H23F3N6O3/c1-13(25(26,27)28)8-20(35)17-4-5-19-22(30-17)34(16-6-7-33(19)12-16)24(37)31-18-9-15(11-32(3)23(18)36)21-10-29-14(2)38-21;1-12(22(23,24)25)29-20(34)16-2-3-17-19(30-16)33(15-5-7-32(17)11-15)21(35)31-18-8-13(4-6-26-18)14-9-27-28-10-14;1-12(22(23,24)25)9-18(33)16-3-4-17-20(28-16)31(15-6-8-30(17)11-15)21(34)29-19-10-14(5-7-26-19)27-13(2)32/h4-5,9-11,13,16H,6-8,12H2,1-3H3,(H,31,37);2-4,6,8-10,12,15H,5,7,11H2,1H3,(H,27,28)(H,29,34)(H,26,31,35);3-5,7,10,12,15H,6,8-9,11H2,1-2H3,(H2,26,27,29,32,34)/t13-,16-;12-,15+;12-,15-/m010/s1
• InChIKey: HWTUTDRTUOCELY-IIFYYJFRSA-N
• XLogP: 11.16
• TPSA: 340.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.42
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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 158610495) is (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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 CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cn[nH]c3)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)c(=O)n(C)c2)o1.

What is the InChIKey of (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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 HWTUTDRTUOCELY-IIFYYJFRSA-N. The full InChI is InChI=1S/C25H25F3N6O4.C22H21F3N8O2.C22H23F3N6O3/c1-13(25(26,27)28)8-20(35)17-4-5-19-22(30-17)34(16-6-7-33(19)12-16)24(37)31-18-9-15(11-32(3)23(18)36)21-10-29-14(2)38-21;1-12(22(23,24)25)29-20(34)16-2-3-17-19(30-16)33(15-5-7-32(17)11-15)21(35)31-18-8-13(4-6-26-18)14-9-27-28-10-14;1-12(22(23,24)25)9-18(33)16-3-4-17-20(28-16)31(15-6-8-30(17)11-15)21(34)29-19-10-14(5-7-26-19)27-13(2)32/h4-5,9-11,13,16H,6-8,12H2,1-3H3,(H,31,37);2-4,6,8-10,12,15H,5,7,11H2,1H3,(H,27,28)(H,29,34)(H,26,31,35);3-5,7,10,12,15H,6,8-9,11H2,1-2H3,(H2,26,27,29,32,34)/t13-,16-;12-,15+;12-,15-/m010/s1.

What are the key properties of (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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 1493.42 g/mol, XLogP of 11.16, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-acetamido-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-[1-methyl-5-(2-methyl-1,3-oxazol-5-yl)-2-oxo-3-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)-8-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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 158610495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).