N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C38H36F2N4O5 — CID 129135505

About N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135505) has the molecular formula C38H36F2N4O5 and a molecular weight of 666.73 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 129135505
• Molecular Formula: C38H36F2N4O5
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.27
• IUPAC Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5F)c4=O)cc3F)c2)cc1OC
• InChI: InChI=1S/C38H36F2N4O5/c1-22-4-7-28(32(39)14-22)30-20-44(19-23-10-12-49-13-11-23)21-31(36(30)45)38(46)43-26-6-8-27(33(40)17-26)29-15-25(18-42-37(29)41)24-5-9-34(47-2)35(16-24)48-3/h4-9,14-18,20-21,23H,10-13,19H2,1-3H3,(H2,41,42)(H,43,46)
• InChIKey: NBXADWAEHKGGJP-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135505) is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5F)c4=O)cc3F)c2)cc1OC.

What is the InChIKey of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is NBXADWAEHKGGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N4O5/c1-22-4-7-28(32(39)14-22)30-20-44(19-23-10-12-49-13-11-23)21-31(36(30)45)38(46)43-26-6-8-27(33(40)17-26)29-15-25(18-42-37(29)41)24-5-9-34(47-2)35(16-24)48-3/h4-9,14-18,20-21,23H,10-13,19H2,1-3H3,(H2,41,42)(H,43,46).

What are the key properties of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 666.73 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).