2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C29H30ClFN8O3 — CID 164914804

About 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 164914804) has the molecular formula C29H30ClFN8O3 and a molecular weight of 593.06 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 164914804
• Molecular Formula: C29H30ClFN8O3
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.21
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(n3ccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
• InChI: InChI=1S/C29H30ClFN8O3/c1-2-37-18-32-14-22(37)15-38-26(33-24-5-6-25(29(40)41)34-28(24)38)16-36-10-7-21(8-11-36)39-12-9-27(35-39)42-17-19-3-4-20(30)13-23(19)31/h3-6,9,12-14,18,21H,2,7-8,10-11,15-17H2,1H3,(H,40,41)
• InChIKey: KKJKDZIOUZPVRZ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 116.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 164914804) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(n3ccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is KKJKDZIOUZPVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN8O3/c1-2-37-18-32-14-22(37)15-38-26(33-24-5-6-25(29(40)41)34-28(24)38)16-36-10-7-21(8-11-36)39-12-9-27(35-39)42-17-19-3-4-20(30)13-23(19)31/h3-6,9,12-14,18,21H,2,7-8,10-11,15-17H2,1H3,(H,40,41).

What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 593.06 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 164914804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).