(9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-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-1-[(9S)-3-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C47H48F6N12O5 — CID 158616498

About (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-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-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-trifluorobutanoyl)-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-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 158616498) has the molecular formula C47H48F6N12O5 and a molecular weight of 974.97 g/mol. Its IUPAC name is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-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-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-trifluorobutanoyl)-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-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: 158616498
• Molecular Formula: C47H48F6N12O5
• Molecular Weight: 974.97 g/mol
• Exact Mass: 974.38
• IUPAC Name: (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-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-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)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)cc(C)c4N4CC[C@H]3C4)c2)o1
• InChI: InChI=1S/C24H23F3N6O3.C14H16F3N3O.C9H9N3O/c1-13-9-17(18(34)3-6-24(25,26)27)30-22-21(13)32-8-5-16(12-32)33(22)23(35)31-20-10-15(4-7-28-20)19-11-29-14(2)36-19;1-8-6-10(11(21)2-4-14(15,16)17)19-13-12(8)20-5-3-9(7-20)18-13;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h4,7,9-11,16H,3,5-6,8,12H2,1-2H3,(H,28,31,35);6,9H,2-5,7H2,1H3,(H,18,19);2-5H,1H3,(H2,10,11)/t16-;9-;/m00./s1
• InChIKey: HXLNRDBGLIVFJN-GBNWXFTMSA-N
• XLogP: 9.45
• TPSA: 214.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.97
LogP ≤ 5	9.45
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-trifluorobutanoyl)-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-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-trifluorobutanoyl)-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-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 158616498) is (9S)-3-methyl-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-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-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-trifluorobutanoyl)-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-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-trifluorobutanoyl)-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-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)CCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(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-trifluorobutanoyl)-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-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 HXLNRDBGLIVFJN-GBNWXFTMSA-N. The full InChI is InChI=1S/C24H23F3N6O3.C14H16F3N3O.C9H9N3O/c1-13-9-17(18(34)3-6-24(25,26)27)30-22-21(13)32-8-5-16(12-32)33(22)23(35)31-20-10-15(4-7-28-20)19-11-29-14(2)36-19;1-8-6-10(11(21)2-4-14(15,16)17)19-13-12(8)20-5-3-9(7-20)18-13;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h4,7,9-11,16H,3,5-6,8,12H2,1-2H3,(H,28,31,35);6,9H,2-5,7H2,1H3,(H,18,19);2-5H,1H3,(H2,10,11)/t16-;9-;/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-trifluorobutanoyl)-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-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-trifluorobutanoyl)-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-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 974.97 g/mol, XLogP of 9.45, 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-trifluorobutanoyl)-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-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 158616498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).