4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

C29H37F3N4O3 — CID 169126890

About 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (PubChem CID 169126890) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
• PubChem CID: 169126890
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
• SMILES: Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2C3CC[C@@H]2CN(C)C3)cccc1C(F)(F)F
• InChI: InChI=1S/C29H37F3N4O3/c1-17-22(5-4-6-24(17)29(30,31)32)18(2)33-28(38)23-16-36(21-9-11-39-12-10-21)26(37)13-25(23)34-27-19-7-8-20(27)15-35(3)14-19/h4-6,13,16,18-21,27,34H,7-12,14-15H2,1-3H3,(H,33,38)/t18-,19-,20?,27?/m1/s1
• InChIKey: OFKTYRQETGISOE-GLTLDCQFSA-N
• XLogP: 4.77
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (CID 169126890) is 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2NC2C3CC[C@@H]2CN(C)C3)cccc1C(F)(F)F.

What is the InChIKey of 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

The InChIKey is OFKTYRQETGISOE-GLTLDCQFSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-17-22(5-4-6-24(17)29(30,31)32)18(2)33-28(38)23-16-36(21-9-11-39-12-10-21)26(37)13-25(23)34-27-19-7-8-20(27)15-35(3)14-19/h4-6,13,16,18-21,27,34H,7-12,14-15H2,1-3H3,(H,33,38)/t18-,19-,20?,27?/m1/s1.

What are the key properties of 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?

4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).