2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C30H21F3N6O4 — CID 155190505

About 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 155190505) has the molecular formula C30H21F3N6O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 155190505
• Molecular Formula: C30H21F3N6O4
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.16
• IUPAC Name: 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2ncc(F)c(-c3ccc(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)c(F)c3)n2)c(F)c1
• InChI: InChI=1S/C30H21F3N6O4/c31-21-9-16(12-34)1-2-19(21)15-43-30-35-13-23(33)27(38-30)18-4-3-17(22(32)10-18)11-26-36-24-5-6-25(29(40)41)37-28(24)39(26)14-20-7-8-42-20/h1-6,9-10,13,20H,7-8,11,14-15H2,(H,40,41)
• InChIKey: NDDWMCQRBSXBQN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 136.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 155190505) is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is N#Cc1ccc(COc2ncc(F)c(-c3ccc(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)c(F)c3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is NDDWMCQRBSXBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N6O4/c31-21-9-16(12-34)1-2-19(21)15-43-30-35-13-23(33)27(38-30)18-4-3-17(22(32)10-18)11-26-36-24-5-6-25(29(40)41)37-28(24)39(26)14-20-7-8-42-20/h1-6,9-10,13,20H,7-8,11,14-15H2,(H,40,41).

What are the key properties of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 586.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155190505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).