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

C21H18ClF3N4O4S — CID 134398827

IUPAC2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O4S/c1-13-4-2-3-5-15(13)34(31,32)28-19(30)14-6-7-16(26-18(14)22)29-11-8-17(27-29)33-12-20(9-10-20)21(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,28,30)
InChIKeyGTOVFRMDNZUMQF-UHFFFAOYSA-N
MW514.91 g/mol
LogP4.07
Rot. Bonds7

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

2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134398827) has the molecular formula C21H18ClF3N4O4S and a molecular weight of 514.91 g/mol. Its IUPAC name is 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134398827
Molecular FormulaC21H18ClF3N4O4S
Molecular Weight514.91 g/mol
Exact Mass514.07
IUPAC Name2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O4S/c1-13-4-2-3-5-15(13)34(31,32)28-19(30)14-6-7-16(26-18(14)22)29-11-8-17(27-29)33-12-20(9-10-20)21(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,28,30)
InChIKeyGTOVFRMDNZUMQF-UHFFFAOYSA-N
XLogP4.07
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.91
LogP ≤ 54.07
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-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134398827) is 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is GTOVFRMDNZUMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S/c1-13-4-2-3-5-15(13)34(31,32)28-19(30)14-6-7-16(26-18(14)22)29-11-8-17(27-29)33-12-20(9-10-20)21(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,28,30).
What are the key properties of 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 514.91 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134398827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).