(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C49H52F6N12O5 — CID 159494922

About (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 159494922) has the molecular formula C49H52F6N12O5 and a molecular weight of 1003.02 g/mol. Its IUPAC name is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-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-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 159494922
• Molecular Formula: C49H52F6N12O5
• Molecular Weight: 1003.02 g/mol
• Exact Mass: 1002.41
• IUPAC Name: (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: Cc1cc(C(=O)CC(C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CC(C)C(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1
• InChI: InChI=1S/C25H25F3N6O3.C15H18F3N3O.C9H9N3O/c1-13-8-18(19(35)9-14(2)25(26,27)28)31-23-22(13)33-7-5-17(12-33)34(23)24(36)32-21-10-16(4-6-29-21)20-11-30-15(3)37-20;1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h4,6,8,10-11,14,17H,5,7,9,12H2,1-3H3,(H,29,32,36);5,9-10H,3-4,6-7H2,1-2H3,(H,19,20);2-5H,1H3,(H2,10,11)/t14?,17-;9?,10-;/m00./s1
• InChIKey: LYQWOSSCSZKEDY-SZJQKWKESA-N
• XLogP: 9.94
• TPSA: 214.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.02
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-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-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 159494922) is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-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-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-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-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is Cc1cc(C(=O)CC(C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CC(C)C(F)(F)F)cc(C)c4N4CC[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-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is LYQWOSSCSZKEDY-SZJQKWKESA-N. The full InChI is InChI=1S/C25H25F3N6O3.C15H18F3N3O.C9H9N3O/c1-13-8-18(19(35)9-14(2)25(26,27)28)31-23-22(13)33-7-5-17(12-33)34(23)24(36)32-21-10-16(4-6-29-21)20-11-30-15(3)37-20;1-8-5-11(12(22)6-9(2)15(16,17)18)20-14-13(8)21-4-3-10(7-21)19-14;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h4,6,8,10-11,14,17H,5,7,9,12H2,1-3H3,(H,29,32,36);5,9-10H,3-4,6-7H2,1-2H3,(H,19,20);2-5H,1H3,(H2,10,11)/t14?,17-;9?,10-;/m00./s1.

What are the key properties of (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 1003.02 g/mol, XLogP of 9.94, 9 rotatable bonds, 3 hydrogen bond donors, and 15 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-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;4,4,4-trifluoro-3-methyl-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 159494922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).