N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

C23H16ClF2N3O3S — CID 171501556

IUPACN-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1N(Cc1cc(F)c2ccc(Cl)nc2c1)C(=O)c1cccnc1
InChIInChI=1S/C23H16ClF2N3O3S/c1-33(31,32)21-11-16(25)4-6-20(21)29(23(30)15-3-2-8-27-12-15)13-14-9-18(26)17-5-7-22(24)28-19(17)10-14/h2-12H,13H2,1H3
InChIKeyHZRKNJNUNVTRCQ-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.81
Rot. Bonds5

About N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (PubChem CID 171501556) has the molecular formula C23H16ClF2N3O3S and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
PubChem CID171501556
Molecular FormulaC23H16ClF2N3O3S
Molecular Weight487.92 g/mol
Exact Mass487.06
IUPAC NameN-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1N(Cc1cc(F)c2ccc(Cl)nc2c1)C(=O)c1cccnc1
InChIInChI=1S/C23H16ClF2N3O3S/c1-33(31,32)21-11-16(25)4-6-20(21)29(23(30)15-3-2-8-27-12-15)13-14-9-18(26)17-5-7-22(24)28-19(17)10-14/h2-12H,13H2,1H3
InChIKeyHZRKNJNUNVTRCQ-UHFFFAOYSA-N
XLogP4.81
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (CID 171501556) is N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(F)ccc1N(Cc1cc(F)c2ccc(Cl)nc2c1)C(=O)c1cccnc1.
What is the InChIKey of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
The InChIKey is HZRKNJNUNVTRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O3S/c1-33(31,32)21-11-16(25)4-6-20(21)29(23(30)15-3-2-8-27-12-15)13-14-9-18(26)17-5-7-22(24)28-19(17)10-14/h2-12H,13H2,1H3.
What are the key properties of N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
N-[(2-chloro-5-fluoroquinolin-7-yl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide has a molecular weight of 487.92 g/mol, XLogP of 4.81, 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-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).