(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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

C70H70F9N19O10 — CID 158836935

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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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-(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 158836935) has the molecular formula C70H70F9N19O10 and a molecular weight of 1508.43 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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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-(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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: 158836935
• Molecular Formula: C70H70F9N19O10
• Molecular Weight: 1508.43 g/mol
• Exact Mass: 1507.54
• 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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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: CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.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.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)ncn2)o1
• InChI: InChI=1S/C25H25F3N6O4.C23H22F3N7O3.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(23(24,25)26)7-18(34)15-3-4-17-21(30-15)33(14-5-6-32(17)10-14)22(35)31-20-8-16(28-11-29-20)19-9-27-13(2)36-19;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);3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,28,29,31,35);3-5,7,10,12,15H,6,8-9,11H2,1-2H3,(H2,26,27,29,32,34)/t13-,16-;12-,14-;12-,15-/m000/s1
• InChIKey: IXTHMUSBODAYQU-BGKCYQMASA-N
• XLogP: 12.22
• TPSA: 338.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.43
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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-(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 158836935) 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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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-(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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-(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 CC(=O)Nc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.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.Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)ncn2)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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 IXTHMUSBODAYQU-BGKCYQMASA-N. The full InChI is InChI=1S/C25H25F3N6O4.C23H22F3N7O3.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(23(24,25)26)7-18(34)15-3-4-17-21(30-15)33(14-5-6-32(17)10-14)22(35)31-20-8-16(28-11-29-20)19-9-27-13(2)36-19;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);3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,28,29,31,35);3-5,7,10,12,15H,6,8-9,11H2,1-2H3,(H2,26,27,29,32,34)/t13-,16-;12-,14-;12-,15-/m000/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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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-(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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 1508.43 g/mol, XLogP of 12.22, 15 rotatable bonds, 4 hydrogen bond donors, and 22 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)-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-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 158836935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).