N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C29H31FN4O3 — CID 25271239

About N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 25271239) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 25271239
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccc(F)cc3)cn2)c1C
• InChI: InChI=1S/C29H31FN4O3/c1-18-25(4-3-5-26(18)37-2)29(36)33-22-14-23-11-12-24(15-22)34(23)27-13-8-20(17-31-27)28(35)32-16-19-6-9-21(30)10-7-19/h3-10,13,17,22-24H,11-12,14-16H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: RVYGQJAMQRGRAU-UHFFFAOYSA-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-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 25271239) is N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccc(F)cc3)cn2)c1C.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

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

What are the key properties of N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

N-[(4-fluorophenyl)methyl]-6-[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-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 25271239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).