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

C31H29ClFN5O3S — CID 167388794

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

2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388794) has the molecular formula C31H29ClFN5O3S and a molecular weight of 606.12 g/mol. Its IUPAC name is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388794
• Molecular Formula: C31H29ClFN5O3S
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.17
• IUPAC Name: 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4csc5ccc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C31H29ClFN5O3S/c32-20-2-1-19(24(33)14-20)13-21-3-6-27-29(34-21)23(17-42-27)18-7-10-37(11-8-18)16-28-35-25-4-5-26(31(39)40)36-30(25)38(28)15-22-9-12-41-22/h1-6,14,17-18,22H,7-13,15-16H2,(H,39,40)
• InChIKey: DGWBINQZWUZXFQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388794) is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-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-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4csc5ccc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2n1.

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

The InChIKey is DGWBINQZWUZXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3S/c32-20-2-1-19(24(33)14-20)13-21-3-6-27-29(34-21)23(17-42-27)18-7-10-37(11-8-18)16-28-35-25-4-5-26(31(39)40)36-30(25)38(28)15-22-9-12-41-22/h1-6,14,17-18,22H,7-13,15-16H2,(H,39,40).

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

2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 606.12 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).