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

C23H16ClF3N4O3S — CID 171501177

IUPACN-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(Cl)nc2c1)C(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF3N4O3S/c1-35(33,34)21-19(3-2-8-29-21)31(22(32)16-10-17(12-28-11-16)23(25,26)27)13-14-4-5-15-6-7-20(24)30-18(15)9-14/h2-12H,13H2,1H3
InChIKeyBTHWNZZHSDMFQA-UHFFFAOYSA-N
MW520.92 g/mol
LogP4.95
Rot. Bonds5

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

N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171501177) has the molecular formula C23H16ClF3N4O3S and a molecular weight of 520.92 g/mol. Its IUPAC name is N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171501177
Molecular FormulaC23H16ClF3N4O3S
Molecular Weight520.92 g/mol
Exact Mass520.06
IUPAC NameN-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(Cl)nc2c1)C(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF3N4O3S/c1-35(33,34)21-19(3-2-8-29-21)31(22(32)16-10-17(12-28-11-16)23(25,26)27)13-14-4-5-15-6-7-20(24)30-18(15)9-14/h2-12H,13H2,1H3
InChIKeyBTHWNZZHSDMFQA-UHFFFAOYSA-N
XLogP4.95
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.92
LogP ≤ 54.95
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-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171501177) is N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(Cl)nc2c1)C(=O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BTHWNZZHSDMFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O3S/c1-35(33,34)21-19(3-2-8-29-21)31(22(32)16-10-17(12-28-11-16)23(25,26)27)13-14-4-5-15-6-7-20(24)30-18(15)9-14/h2-12H,13H2,1H3.
What are the key properties of N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[(2-chloroquinolin-7-yl)methyl]-N-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 520.92 g/mol, XLogP of 4.95, 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-(2-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171501177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).