N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

C25H21ClF2N4O3S — CID 171501262

About N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 171501262) has the molecular formula C25H21ClF2N4O3S and a molecular weight of 530.98 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 171501262
• Molecular Formula: C25H21ClF2N4O3S
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.10
• IUPAC Name: N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CS(=O)(=O)c1cc(F)ccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cnc2n1CCCC2
• InChI: InChI=1S/C25H21ClF2N4O3S/c1-36(34,35)22-12-17(27)7-8-20(22)32(25(33)21-13-29-23-4-2-3-9-31(21)23)14-15-5-6-16-11-18(28)24(26)30-19(16)10-15/h5-8,10-13H,2-4,9,14H2,1H3
• InChIKey: UPTDMPREPMBPNK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide (CID 171501262) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide is CS(=O)(=O)c1cc(F)ccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cnc2n1CCCC2.

What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is UPTDMPREPMBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O3S/c1-36(34,35)22-12-17(27)7-8-20(22)32(25(33)21-13-29-23-4-2-3-9-31(21)23)14-15-5-6-16-11-18(28)24(26)30-19(16)10-15/h5-8,10-13H,2-4,9,14H2,1H3.

What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide?

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 530.98 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 171501262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).