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

CID 44564844
CID 44564844
CID 11328012
CID 11328012
CID 44564809
CID 44564809
CID 16090783
CID 16090783
CID 45500851
CID 45500851
CID 17504826
CID 17504826
CID 45500850
CID 45500850
CID 45500852
CID 45500852
CID 45500858
CID 45500858
CID 45500860
CID 45500860
CID 45500999
CID 45500999
CID 49674236
CID 49674236

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).