N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

C25H18ClFN4O3S — CID 171501470

IUPACN-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
SMILESCc1cc2ccc(CN(C(=O)c3ccc(C#N)nc3)c3ccc(F)cc3S(C)(=O)=O)cc2nc1Cl
InChIInChI=1S/C25H18ClFN4O3S/c1-15-9-17-4-3-16(10-21(17)30-24(15)26)14-31(25(32)18-5-7-20(12-28)29-13-18)22-8-6-19(27)11-23(22)35(2,33)34/h3-11,13H,14H2,1-2H3
InChIKeyBVHOEJJIMRODQZ-UHFFFAOYSA-N
MW508.96 g/mol
LogP4.85
Rot. Bonds5

About N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide

N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (PubChem CID 171501470) has the molecular formula C25H18ClFN4O3S and a molecular weight of 508.96 g/mol. Its IUPAC name is N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
PubChem CID171501470
Molecular FormulaC25H18ClFN4O3S
Molecular Weight508.96 g/mol
Exact Mass508.08
IUPAC NameN-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
SMILESCc1cc2ccc(CN(C(=O)c3ccc(C#N)nc3)c3ccc(F)cc3S(C)(=O)=O)cc2nc1Cl
InChIInChI=1S/C25H18ClFN4O3S/c1-15-9-17-4-3-16(10-21(17)30-24(15)26)14-31(25(32)18-5-7-20(12-28)29-13-18)22-8-6-19(27)11-23(22)35(2,33)34/h3-11,13H,14H2,1-2H3
InChIKeyBVHOEJJIMRODQZ-UHFFFAOYSA-N
XLogP4.85
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide (CID 171501470) is N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is Cc1cc2ccc(CN(C(=O)c3ccc(C#N)nc3)c3ccc(F)cc3S(C)(=O)=O)cc2nc1Cl.
What is the InChIKey of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
The InChIKey is BVHOEJJIMRODQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3S/c1-15-9-17-4-3-16(10-21(17)30-24(15)26)14-31(25(32)18-5-7-20(12-28)29-13-18)22-8-6-19(27)11-23(22)35(2,33)34/h3-11,13H,14H2,1-2H3.
What are the key properties of N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide?
N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 4.85, 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-methylquinolin-7-yl)methyl]-6-cyano-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).