N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C24H18ClF3N4O3S — CID 171501158

IUPACN-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cnc(S(C)(=O)=O)c(N(Cc2ccc3ccc(Cl)nc3c2)C(=O)c2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H18ClF3N4O3S/c1-14-7-20(22(30-10-14)36(2,34)35)32(23(33)17-9-18(12-29-11-17)24(26,27)28)13-15-3-4-16-5-6-21(25)31-19(16)8-15/h3-12H,13H2,1-2H3
InChIKeyUUDJCZWTNDKFEO-UHFFFAOYSA-N
MW534.95 g/mol
LogP5.26
Rot. Bonds5

About N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171501158) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171501158
Molecular FormulaC24H18ClF3N4O3S
Molecular Weight534.95 g/mol
Exact Mass534.07
IUPAC NameN-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cnc(S(C)(=O)=O)c(N(Cc2ccc3ccc(Cl)nc3c2)C(=O)c2cncc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H18ClF3N4O3S/c1-14-7-20(22(30-10-14)36(2,34)35)32(23(33)17-9-18(12-29-11-17)24(26,27)28)13-15-3-4-16-5-6-21(25)31-19(16)8-15/h3-12H,13H2,1-2H3
InChIKeyUUDJCZWTNDKFEO-UHFFFAOYSA-N
XLogP5.26
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 55.26
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-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171501158) is N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1cnc(S(C)(=O)=O)c(N(Cc2ccc3ccc(Cl)nc3c2)C(=O)c2cncc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UUDJCZWTNDKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c1-14-7-20(22(30-10-14)36(2,34)35)32(23(33)17-9-18(12-29-11-17)24(26,27)28)13-15-3-4-16-5-6-21(25)31-19(16)8-15/h3-12H,13H2,1-2H3.
What are the key properties of N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 534.95 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-7-yl)methyl]-N-(5-methyl-2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).