2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C33H30FN5O4 — CID 167451481

About 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167451481) has the molecular formula C33H30FN5O4 and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167451481
• Molecular Formula: C33H30FN5O4
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: N#Cc1ccc([C@H]2C=Cc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/C33H30FN5O4/c34-26-16-20(17-35)4-6-25(26)29-9-5-22-2-1-3-24(31(22)43-29)21-10-13-38(14-11-21)19-30-36-27-7-8-28(33(40)41)37-32(27)39(30)18-23-12-15-42-23/h1-9,16,21,23,29H,10-15,18-19H2,(H,40,41)/t23-,29+/m0/s1
• InChIKey: VVCWDNWQRFUFEA-MUAVYFROSA-N
• XLogP: 5.46
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167451481) is 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is N#Cc1ccc([C@H]2C=Cc3cccc(C4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is VVCWDNWQRFUFEA-MUAVYFROSA-N. The full InChI is InChI=1S/C33H30FN5O4/c34-26-16-20(17-35)4-6-25(26)29-9-5-22-2-1-3-24(31(22)43-29)21-10-13-38(14-11-21)19-30-36-27-7-8-28(33(40)41)37-32(27)39(30)18-23-12-15-42-23/h1-9,16,21,23,29H,10-15,18-19H2,(H,40,41)/t23-,29+/m0/s1.

What are the key properties of 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 579.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167451481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).