2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C21H17Cl2F3N4O4S — CID 134393617

IUPAC2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1Cl)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H17Cl2F3N4O4S/c22-14-3-1-2-4-15(14)35(32,33)29-19(31)13-5-6-16(27-18(13)23)30-11-7-17(28-30)34-12-10-20(8-9-20)21(24,25)26/h1-7,11H,8-10,12H2,(H,29,31)
InChIKeyCKLHXDUQCADJSL-UHFFFAOYSA-N
MW549.36 g/mol
LogP4.80
Rot. Bonds8

About 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393617) has the molecular formula C21H17Cl2F3N4O4S and a molecular weight of 549.36 g/mol. Its IUPAC name is 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134393617
Molecular FormulaC21H17Cl2F3N4O4S
Molecular Weight549.36 g/mol
Exact Mass548.03
IUPAC Name2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1Cl)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H17Cl2F3N4O4S/c22-14-3-1-2-4-15(14)35(32,33)29-19(31)13-5-6-16(27-18(13)23)30-11-7-17(28-30)34-12-10-20(8-9-20)21(24,25)26/h1-7,11H,8-10,12H2,(H,29,31)
InChIKeyCKLHXDUQCADJSL-UHFFFAOYSA-N
XLogP4.80
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393617) is 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)(=O)c1ccccc1Cl)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is CKLHXDUQCADJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O4S/c22-14-3-1-2-4-15(14)35(32,33)29-19(31)13-5-6-16(27-18(13)23)30-11-7-17(28-30)34-12-10-20(8-9-20)21(24,25)26/h1-7,11H,8-10,12H2,(H,29,31).
What are the key properties of 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 549.36 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chlorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).