N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide

C24H18Cl2FN3O3S — CID 171501404

IUPACN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(Cc2ccc3cc(F)c(Cl)nc3c2)c2cc(Cl)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C24H18Cl2FN3O3S/c1-14-3-5-17(12-28-14)24(31)30(21-11-18(25)7-8-22(21)34(2,32)33)13-15-4-6-16-10-19(27)23(26)29-20(16)9-15/h3-12H,13H2,1-2H3
InChIKeyAWPLRUHDBTVGBM-UHFFFAOYSA-N
MW518.40 g/mol
LogP5.63
Rot. Bonds5

About N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 171501404) has the molecular formula C24H18Cl2FN3O3S and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide
PubChem CID171501404
Molecular FormulaC24H18Cl2FN3O3S
Molecular Weight518.40 g/mol
Exact Mass517.04
IUPAC NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(Cc2ccc3cc(F)c(Cl)nc3c2)c2cc(Cl)ccc2S(C)(=O)=O)cn1
InChIInChI=1S/C24H18Cl2FN3O3S/c1-14-3-5-17(12-28-14)24(31)30(21-11-18(25)7-8-22(21)34(2,32)33)13-15-4-6-16-10-19(27)23(26)29-20(16)9-15/h3-12H,13H2,1-2H3
InChIKeyAWPLRUHDBTVGBM-UHFFFAOYSA-N
XLogP5.63
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 55.63
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-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide (CID 171501404) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)N(Cc2ccc3cc(F)c(Cl)nc3c2)c2cc(Cl)ccc2S(C)(=O)=O)cn1.
What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide?
The InChIKey is AWPLRUHDBTVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FN3O3S/c1-14-3-5-17(12-28-14)24(31)30(21-11-18(25)7-8-22(21)34(2,32)33)13-15-4-6-16-10-19(27)23(26)29-20(16)9-15/h3-12H,13H2,1-2H3.
What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide?
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 518.40 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-N-(5-chloro-2-methylsulfonylphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 171501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).