N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

C38H33F2N5O5 — CID 129135518

About N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135518) has the molecular formula C38H33F2N5O5 and a molecular weight of 677.71 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 129135518
• Molecular Formula: C38H33F2N5O5
• Molecular Weight: 677.71 g/mol
• Exact Mass: 677.24
• IUPAC Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c2)cc1OC
• InChI: InChI=1S/C38H33F2N5O5/c1-48-33-10-5-24(16-34(33)49-2)25-15-29(36(42)43-18-25)28-9-8-27(17-32(28)40)44-37(47)31-20-45(22-38(21-41)11-13-50-14-12-38)19-30(35(31)46)23-3-6-26(39)7-4-23/h3-10,15-20H,11-14,22H2,1-2H3,(H2,42,43)(H,44,47)
• InChIKey: ZYMMXVOIYKLHKH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 141.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (CID 129135518) is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c2)cc1OC.

What is the InChIKey of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

The InChIKey is ZYMMXVOIYKLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N5O5/c1-48-33-10-5-24(16-34(33)49-2)25-15-29(36(42)43-18-25)28-9-8-27(17-32(28)40)44-37(47)31-20-45(22-38(21-41)11-13-50-14-12-38)19-30(35(31)46)23-3-6-26(39)7-4-23/h3-10,15-20H,11-14,22H2,1-2H3,(H2,42,43)(H,44,47).

What are the key properties of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide has a molecular weight of 677.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).