methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C29H30ClFN6O4S — CID 167388700

About methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 167388700) has the molecular formula C29H30ClFN6O4S and a molecular weight of 613.12 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• PubChem CID: 167388700
• Molecular Formula: C29H30ClFN6O4S
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.17
• IUPAC Name: methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN(C(=O)c4nc(Cc5ccc(Cl)cc5F)cs4)C[C@@H]3C)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C29H30ClFN6O4S/c1-17-13-36(28(38)27-32-20(16-42-27)11-18-3-4-19(30)12-22(18)31)9-8-35(17)15-25-33-23-5-6-24(29(39)40-2)34-26(23)37(25)14-21-7-10-41-21/h3-6,12,16-17,21H,7-11,13-15H2,1-2H3/t17-,21-/m0/s1
• InChIKey: BGKJOUQOBMJPSW-UWJYYQICSA-N
• XLogP: 4.19
• TPSA: 102.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The IUPAC name of methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 167388700) is methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(C(=O)c4nc(Cc5ccc(Cl)cc5F)cs4)C[C@@H]3C)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

The InChIKey is BGKJOUQOBMJPSW-UWJYYQICSA-N. The full InChI is InChI=1S/C29H30ClFN6O4S/c1-17-13-36(28(38)27-32-20(16-42-27)11-18-3-4-19(30)12-22(18)31)9-8-35(17)15-25-33-23-5-6-24(29(39)40-2)34-26(23)37(25)14-21-7-10-41-21/h3-6,12,16-17,21H,7-11,13-15H2,1-2H3/t17-,21-/m0/s1.

What are the key properties of methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?

methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 613.12 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-4-[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 167388700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).