N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C24H19F3N4O3S — CID 171501151

IUPACN-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O3S/c1-35(33,34)21-5-3-2-4-20(21)31(23(32)17-11-18(13-29-12-17)24(25,26)27)14-15-6-7-16-8-9-22(28)30-19(16)10-15/h2-13H,14H2,1H3,(H2,28,30)
InChIKeyWIHJKMWTONLIHB-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.48
Rot. Bonds5

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

N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171501151) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171501151
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC NameN-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O3S/c1-35(33,34)21-5-3-2-4-20(21)31(23(32)17-11-18(13-29-12-17)24(25,26)27)14-15-6-7-16-8-9-22(28)30-19(16)10-15/h2-13H,14H2,1H3,(H2,28,30)
InChIKeyWIHJKMWTONLIHB-UHFFFAOYSA-N
XLogP4.48
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171501151) is N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1ccccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WIHJKMWTONLIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-35(33,34)21-5-3-2-4-20(21)31(23(32)17-11-18(13-29-12-17)24(25,26)27)14-15-6-7-16-8-9-22(28)30-19(16)10-15/h2-13H,14H2,1H3,(H2,28,30).
What are the key properties of N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).