2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C22H20ClF3N4O6S — CID 134393473

IUPAC2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCOc1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)ccc1O
InChIInChI=1S/C22H20ClF3N4O6S/c1-35-16-12-13(2-4-15(16)31)37(33,34)29-20(32)14-3-5-17(27-19(14)23)30-10-6-18(28-30)36-11-9-21(7-8-21)22(24,25)26/h2-6,10,12,31H,7-9,11H2,1H3,(H,29,32)
InChIKeyRNTVRXFQBOAFRA-UHFFFAOYSA-N
MW560.94 g/mol
LogP3.87
Rot. Bonds9

About 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393473) has the molecular formula C22H20ClF3N4O6S and a molecular weight of 560.94 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134393473
Molecular FormulaC22H20ClF3N4O6S
Molecular Weight560.94 g/mol
Exact Mass560.07
IUPAC Name2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCOc1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)ccc1O
InChIInChI=1S/C22H20ClF3N4O6S/c1-35-16-12-13(2-4-15(16)31)37(33,34)29-20(32)14-3-5-17(27-19(14)23)30-10-6-18(28-30)36-11-9-21(7-8-21)22(24,25)26/h2-6,10,12,31H,7-9,11H2,1H3,(H,29,32)
InChIKeyRNTVRXFQBOAFRA-UHFFFAOYSA-N
XLogP3.87
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393473) is 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is COc1cc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)ccc1O.
What is the InChIKey of 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is RNTVRXFQBOAFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O6S/c1-35-16-12-13(2-4-15(16)31)37(33,34)29-20(32)14-3-5-17(27-19(14)23)30-10-6-18(28-30)36-11-9-21(7-8-21)22(24,25)26/h2-6,10,12,31H,7-9,11H2,1H3,(H,29,32).
What are the key properties of 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 560.94 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxy-3-methoxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).