(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one

C49H54F6N14O5 — CID 157088492

About (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one

(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (PubChem CID 157088492) has the molecular formula C49H54F6N14O5 and a molecular weight of 1033.05 g/mol. Its IUPAC name is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
• PubChem CID: 157088492
• Molecular Formula: C49H54F6N14O5
• Molecular Weight: 1033.05 g/mol
• Exact Mass: 1032.43
• IUPAC Name: (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
• SMILES: Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)nc(C)c4N4CCC[C@H]3C4)c2)o1
• InChI: InChI=1S/C25H26F3N7O3.C15H19F3N4O.C9H9N3O/c1-13(25(26,27)28)9-18(36)22-31-14(2)21-23(33-22)35(17-5-4-8-34(21)12-17)24(37)32-20-10-16(6-7-29-20)19-11-30-15(3)38-19;1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h6-7,10-11,13,17H,4-5,8-9,12H2,1-3H3,(H,29,32,37);8,10H,3-7H2,1-2H3,(H,19,20,21);2-5H,1H3,(H2,10,11)/t13-,17-;8-,10-;/m00./s1
• InChIKey: AEJKPPLGAWETPJ-FMSPVKQASA-N
• XLogP: 9.51
• TPSA: 240.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.05
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The IUPAC name of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (CID 157088492) is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.

What is the SMILES notation for (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The canonical SMILES for (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is Cc1nc(C(=O)C[C@H](C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)nc(C)c4N4CCC[C@H]3C4)c2)o1.

What is the InChIKey of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The InChIKey is AEJKPPLGAWETPJ-FMSPVKQASA-N. The full InChI is InChI=1S/C25H26F3N7O3.C15H19F3N4O.C9H9N3O/c1-13(25(26,27)28)9-18(36)22-31-14(2)21-23(33-22)35(17-5-4-8-34(21)12-17)24(37)32-20-10-16(6-7-29-20)19-11-30-15(3)38-19;1-8(15(16,17)18)6-11(23)13-19-9(2)12-14(21-13)20-10-4-3-5-22(12)7-10;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h6-7,10-11,13,17H,4-5,8-9,12H2,1-3H3,(H,29,32,37);8,10H,3-7H2,1-2H3,(H,19,20,21);2-5H,1H3,(H2,10,11)/t13-,17-;8-,10-;/m00./s1.

What are the key properties of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one has a molecular weight of 1033.05 g/mol, XLogP of 9.51, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is sourced from PubChem (CID 157088492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).