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

C47H50F6N14O5 — CID 162126213

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

4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (PubChem CID 162126213) has the molecular formula C47H50F6N14O5 and a molecular weight of 1005.00 g/mol. Its IUPAC name is 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
• PubChem CID: 162126213
• Molecular Formula: C47H50F6N14O5
• Molecular Weight: 1005.00 g/mol
• Exact Mass: 1004.40
• IUPAC Name: 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)c1ncc2c(n1)N[C@H]1CCCN2C1)C(F)(F)F.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ncc4N4CCC[C@H]3C4)c2)o1
• InChI: InChI=1S/C24H24F3N7O3.C14H17F3N4O.C9H9N3O/c1-13(24(25,26)27)8-18(35)21-30-10-17-22(32-21)34(16-4-3-7-33(17)12-16)23(36)31-20-9-15(5-6-28-20)19-11-29-14(2)37-19;1-8(14(15,16)17)5-11(22)13-18-6-10-12(20-13)19-9-3-2-4-21(10)7-9;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h5-6,9-11,13,16H,3-4,7-8,12H2,1-2H3,(H,28,31,36);6,8-9H,2-5,7H2,1H3,(H,18,19,20);2-5H,1H3,(H2,10,11)/t13-,16-;8-,9-;/m00./s1
• InChIKey: ZIBGPONAZWZUMC-CYNFUGRLSA-N
• XLogP: 8.90
• TPSA: 240.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.00
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one (CID 162126213) is 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-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 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one?

The canonical SMILES for 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-5-yl]butan-1-one is C[C@@H](CC(=O)c1ncc2c(n1)N[C@H]1CCCN2C1)C(F)(F)F.Cc1ncc(-c2ccnc(N)c2)o1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)ncc4N4CCC[C@H]3C4)c2)o1.

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

The InChIKey is ZIBGPONAZWZUMC-CYNFUGRLSA-N. The full InChI is InChI=1S/C24H24F3N7O3.C14H17F3N4O.C9H9N3O/c1-13(24(25,26)27)8-18(35)21-30-10-17-22(32-21)34(16-4-3-7-33(17)12-16)23(36)31-20-9-15(5-6-28-20)19-11-29-14(2)37-19;1-8(14(15,16)17)5-11(22)13-18-6-10-12(20-13)19-9-3-2-4-21(10)7-9;1-6-12-5-8(13-6)7-2-3-11-9(10)4-7/h5-6,9-11,13,16H,3-4,7-8,12H2,1-2H3,(H,28,31,36);6,8-9H,2-5,7H2,1H3,(H,18,19,20);2-5H,1H3,(H2,10,11)/t13-,16-;8-,9-;/m00./s1.

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

4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-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 1005.00 g/mol, XLogP of 8.90, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methyl-1,3-oxazol-5-yl)pyridin-2-amine;(9S)-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;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-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 162126213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).