2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C30H26FN7O4 — CID 139208559

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 139208559) has the molecular formula C30H26FN7O4 and a molecular weight of 567.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 139208559
• Molecular Formula: C30H26FN7O4
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)nc5n4Cc4cnco4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H26FN7O4/c31-23-12-19(13-32)4-5-21(23)17-41-28-3-1-2-24(35-28)20-8-10-37(11-9-20)16-27-34-25-6-7-26(30(39)40)36-29(25)38(27)15-22-14-33-18-42-22/h1-7,12,14,18,20H,8-11,15-17H2,(H,39,40)
• InChIKey: XYNURCMZBARSGK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 143.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 139208559) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)nc5n4Cc4cnco4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is XYNURCMZBARSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O4/c31-23-12-19(13-32)4-5-21(23)17-41-28-3-1-2-24(35-28)20-8-10-37(11-9-20)16-27-34-25-6-7-26(30(39)40)36-29(25)38(27)15-22-14-33-18-42-22/h1-7,12,14,18,20H,8-11,15-17H2,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 567.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 139208559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).