N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide

C23H17ClFN3O3S — CID 171501225

IUPACN-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1N(Cc1cc(F)c2ccc(Cl)nc2c1)C(=O)c1cccnc1
InChIInChI=1S/C23H17ClFN3O3S/c1-32(30,31)21-7-3-2-6-20(21)28(23(29)16-5-4-10-26-13-16)14-15-11-18(25)17-8-9-22(24)27-19(17)12-15/h2-13H,14H2,1H3
InChIKeyDEWNWTKAIAPNGL-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.67
Rot. Bonds5

About N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide

N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide (PubChem CID 171501225) has the molecular formula C23H17ClFN3O3S and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide
PubChem CID171501225
Molecular FormulaC23H17ClFN3O3S
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC NameN-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1N(Cc1cc(F)c2ccc(Cl)nc2c1)C(=O)c1cccnc1
InChIInChI=1S/C23H17ClFN3O3S/c1-32(30,31)21-7-3-2-6-20(21)28(23(29)16-5-4-10-26-13-16)14-15-11-18(25)17-8-9-22(24)27-19(17)12-15/h2-13H,14H2,1H3
InChIKeyDEWNWTKAIAPNGL-UHFFFAOYSA-N
XLogP4.67
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide
CID 44564844
4-(4-Fluorophenylamino)-7-(4-(methylsulfonyl)phenyl)quinoline-3-carboxamide
CID 11328012
4-(3-Chloro-2-fluoroanilino)-6-methylsulfonylquinoline-3-carboxamide
CID 44564809
N-(5-chloro-2-(piperidine-1-carbonyl)phenyl)quinoline-8-sulfonamide
CID 16090783
6-Fluoro-4-(4-methylbenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500851
(4-Chlorophenyl)-(8-quinolin-8-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 3288052
[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone
CID 17504826
(4-((4-Ethylphenyl)sulfonyl)-6-fluoroquinolin-3-yl)(4-methylpiperidin-1-yl)methanone
CID 45500850
6-Fluoro-4-(4-fluorobenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500852
4-((3,5-dimethylphenyl)sulfonyl)-N,N-diethyl-6-fluoroquinoline-3-carboxamide
CID 45500858
N,N-diethyl-6-fluoro-4-((3-fluoro-4-methylphenyl)sulfonyl)quinoline-3-carboxamide
CID 45500860
N,N-diethyl-6-fluoro-4-(o-tolylsulfonyl)quinoline-3-carboxamide
CID 45500999

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide (CID 171501225) is N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide is CS(=O)(=O)c1ccccc1N(Cc1cc(F)c2ccc(Cl)nc2c1)C(=O)c1cccnc1.
What is the InChIKey of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide?
The InChIKey is DEWNWTKAIAPNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S/c1-32(30,31)21-7-3-2-6-20(21)28(23(29)16-5-4-10-26-13-16)14-15-11-18(25)17-8-9-22(24)27-19(17)12-15/h2-13H,14H2,1H3.
What are the key properties of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide?
N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).