N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C29H31FN4O3 — CID 67402728

About N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 67402728) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 67402728
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3cccc(F)c3)cn2)c1C
• InChI: InChI=1S/C29H31FN4O3/c1-18-25(7-4-8-26(18)37-2)29(36)33-22-14-23-10-11-24(15-22)34(23)27-12-9-20(17-31-27)28(35)32-16-19-5-3-6-21(30)13-19/h3-9,12-13,17,22-24H,10-11,14-16H2,1-2H3,(H,32,35)(H,33,36)/t22?,23-,24+
• InChIKey: JKQTVIGYUSVQJU-CWAQXLGLSA-N
• XLogP: 4.40
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 67402728) is N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3cccc(F)c3)cn2)c1C.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The InChIKey is JKQTVIGYUSVQJU-CWAQXLGLSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-18-25(7-4-8-26(18)37-2)29(36)33-22-14-23-10-11-24(15-22)34(23)27-12-9-20(17-31-27)28(35)32-16-19-5-3-6-21(30)13-19/h3-9,12-13,17,22-24H,10-11,14-16H2,1-2H3,(H,32,35)(H,33,36)/t22?,23-,24+.

What are the key properties of N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).