2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H29ClFN5O4 — CID 175556937

About 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 175556937) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 175556937
• Molecular Formula: C31H29ClFN5O4
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OC(c4ncc(Cl)cc4F)C=C5)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C31H29ClFN5O4/c32-20-14-23(33)28(34-15-20)26-7-4-19-2-1-3-22(29(19)42-26)18-8-11-37(12-9-18)17-27-35-24-5-6-25(31(39)40)36-30(24)38(27)16-21-10-13-41-21/h1-7,14-15,18,21,26H,8-13,16-17H2,(H,39,40)
• InChIKey: UMWRUNIHLARFBS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 175556937) is 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OC(c4ncc(Cl)cc4F)C=C5)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is UMWRUNIHLARFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c32-20-14-23(33)28(34-15-20)26-7-4-19-2-1-3-22(29(19)42-26)18-8-11-37(12-9-18)17-27-35-24-5-6-25(31(39)40)36-30(24)38(27)16-21-10-13-41-21/h1-7,14-15,18,21,26H,8-13,16-17H2,(H,39,40).

What are the key properties of 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 590.06 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 175556937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).