2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C30H29ClFN5O3 — CID 167388749

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

2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388749) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388749
• Molecular Formula: C30H29ClFN5O3
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(=Cc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C30H29ClFN5O3/c31-21-5-4-20(25(32)16-21)15-23-3-1-2-22(33-23)14-19-8-11-36(12-9-19)18-28-34-26-6-7-27(30(38)39)35-29(26)37(28)17-24-10-13-40-24/h1-7,14,16,24H,8-13,15,17-18H2,(H,38,39)
• InChIKey: MRRIOHFTYGCWRH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388749) is 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(=Cc4cccc(Cc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2n1.

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

The InChIKey is MRRIOHFTYGCWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c31-21-5-4-20(25(32)16-21)15-23-3-1-2-22(33-23)14-19-8-11-36(12-9-19)18-28-34-26-6-7-27(30(38)39)35-29(26)37(28)17-24-10-13-40-24/h1-7,14,16,24H,8-13,15,17-18H2,(H,38,39).

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

2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 562.05 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-2-pyridinyl]methylidene]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).