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

C21H18ClF3N4O5S — CID 134393576

IUPAC2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(O)c1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O5S/c22-18-15(19(31)28-35(32,33)14-3-1-2-13(30)12-14)4-5-16(26-18)29-10-6-17(27-29)34-11-9-20(7-8-20)21(23,24)25/h1-6,10,12,30H,7-9,11H2,(H,28,31)
InChIKeyGFXPDXWDFFIFLU-UHFFFAOYSA-N
MW530.91 g/mol
LogP3.86
Rot. Bonds8

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

2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393576) has the molecular formula C21H18ClF3N4O5S and a molecular weight of 530.91 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134393576
Molecular FormulaC21H18ClF3N4O5S
Molecular Weight530.91 g/mol
Exact Mass530.06
IUPAC Name2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(O)c1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O5S/c22-18-15(19(31)28-35(32,33)14-3-1-2-13(30)12-14)4-5-16(26-18)29-10-6-17(27-29)34-11-9-20(7-8-20)21(23,24)25/h1-6,10,12,30H,7-9,11H2,(H,28,31)
InChIKeyGFXPDXWDFFIFLU-UHFFFAOYSA-N
XLogP3.86
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393576) is 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)(=O)c1cccc(O)c1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is GFXPDXWDFFIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5S/c22-18-15(19(31)28-35(32,33)14-3-1-2-13(30)12-14)4-5-16(26-18)29-10-6-17(27-29)34-11-9-20(7-8-20)21(23,24)25/h1-6,10,12,30H,7-9,11H2,(H,28,31).
What are the key properties of 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 530.91 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxyphenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).