2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C21H18ClF3N4O4S — CID 134398532

IUPAC2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)c1ccc(O)cc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O4S/c22-18-15(19(31)28-34(32)14-3-1-13(30)2-4-14)5-6-16(26-18)29-11-7-17(27-29)33-12-10-20(8-9-20)21(23,24)25/h1-7,11,30H,8-10,12H2,(H,28,31)
InChIKeyPEPOVSSJORJYPM-UHFFFAOYSA-N
MW514.91 g/mol
LogP4.19
Rot. Bonds8

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

2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134398532) has the molecular formula C21H18ClF3N4O4S and a molecular weight of 514.91 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134398532
Molecular FormulaC21H18ClF3N4O4S
Molecular Weight514.91 g/mol
Exact Mass514.07
IUPAC Name2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)c1ccc(O)cc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O4S/c22-18-15(19(31)28-34(32)14-3-1-13(30)2-4-14)5-6-16(26-18)29-11-7-17(27-29)33-12-10-20(8-9-20)21(23,24)25/h1-7,11,30H,8-10,12H2,(H,28,31)
InChIKeyPEPOVSSJORJYPM-UHFFFAOYSA-N
XLogP4.19
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
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-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134398532) is 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)c1ccc(O)cc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is PEPOVSSJORJYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S/c22-18-15(19(31)28-34(32)14-3-1-13(30)2-4-14)5-6-16(26-18)29-11-7-17(27-29)33-12-10-20(8-9-20)21(23,24)25/h1-7,11,30H,8-10,12H2,(H,28,31).
What are the key properties of 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 514.91 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxyphenyl)sulfinyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134398532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).