5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C32H31ClFN5O2S — CID 123656684

About 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123656684) has the molecular formula C32H31ClFN5O2S and a molecular weight of 604.15 g/mol. Its IUPAC name is 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123656684
• Molecular Formula: C32H31ClFN5O2S
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.19
• IUPAC Name: 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: C=C(c1cn2c(Cl)cccc2n1)N1CCCC(c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)SC)C1
• InChI: InChI=1S/C32H31ClFN5O2S/c1-19(25-18-39-28(33)8-5-9-29(39)36-25)38-14-6-7-21(17-38)23-15-24-27(16-26(23)37(3)42-4)41-31(30(24)32(40)35-2)20-10-12-22(34)13-11-20/h5,8-13,15-16,18,21H,1,6-7,14,17H2,2-4H3,(H,35,40)
• InChIKey: WUZRGJAOPNLJSC-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 123656684) is 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is C=C(c1cn2c(Cl)cccc2n1)N1CCCC(c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)SC)C1.

What is the InChIKey of 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is WUZRGJAOPNLJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O2S/c1-19(25-18-39-28(33)8-5-9-29(39)36-25)38-14-6-7-21(17-38)23-15-24-27(16-26(23)37(3)42-4)41-31(30(24)32(40)35-2)20-10-12-22(34)13-11-20/h5,8-13,15-16,18,21H,1,6-7,14,17H2,2-4H3,(H,35,40).

What are the key properties of 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 604.15 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-(5-chloroimidazo[1,2-a]pyridin-2-yl)ethenyl]piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123656684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).