2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C33H31FN6O4 — CID 170938457

About 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 170938457) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 170938457
• Molecular Formula: C33H31FN6O4
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.24
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(OCc5ccc(C#N)cc5F)c4)CC3)nc3ccc(C(=O)O)nc32)CC1
• InChI: InChI=1S/C33H31FN6O4/c34-27-16-22(18-36)4-5-23(27)20-43-25-2-1-3-26(17-25)44-24-8-14-39(15-9-24)19-30-37-28-6-7-29(32(41)42)38-31(28)40(30)21-33(10-11-33)12-13-35/h1-7,16-17,24H,8-12,14-15,19-21H2,(H,41,42)
• InChIKey: HRBQYGURUICJMR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 137.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 170938457) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(OCc5ccc(C#N)cc5F)c4)CC3)nc3ccc(C(=O)O)nc32)CC1.

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

The InChIKey is HRBQYGURUICJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4/c34-27-16-22(18-36)4-5-23(27)20-43-25-2-1-3-26(17-25)44-24-8-14-39(15-9-24)19-30-37-28-6-7-29(32(41)42)38-31(28)40(30)21-33(10-11-33)12-13-35/h1-7,16-17,24H,8-12,14-15,19-21H2,(H,41,42).

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

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 170938457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).