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

C21H17ClF4N4O4S — CID 134393477

IUPAC2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(F)c1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H17ClF4N4O4S/c22-18-15(19(31)29-35(32,33)14-3-1-2-13(23)12-14)4-5-16(27-18)30-10-6-17(28-30)34-11-9-20(7-8-20)21(24,25)26/h1-6,10,12H,7-9,11H2,(H,29,31)
InChIKeyUJTGSAMNSAKYSV-UHFFFAOYSA-N
MW532.90 g/mol
LogP4.29
Rot. Bonds8

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

2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393477) has the molecular formula C21H17ClF4N4O4S and a molecular weight of 532.90 g/mol. Its IUPAC name is 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134393477
Molecular FormulaC21H17ClF4N4O4S
Molecular Weight532.90 g/mol
Exact Mass532.06
IUPAC Name2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(F)c1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H17ClF4N4O4S/c22-18-15(19(31)29-35(32,33)14-3-1-2-13(23)12-14)4-5-16(27-18)30-10-6-17(28-30)34-11-9-20(7-8-20)21(24,25)26/h1-6,10,12H,7-9,11H2,(H,29,31)
InChIKeyUJTGSAMNSAKYSV-UHFFFAOYSA-N
XLogP4.29
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.90
LogP ≤ 54.29
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-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393477) is 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)(=O)c1cccc(F)c1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is UJTGSAMNSAKYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O4S/c22-18-15(19(31)29-35(32,33)14-3-1-2-13(23)12-14)4-5-16(27-18)30-10-6-17(28-30)34-11-9-20(7-8-20)21(24,25)26/h1-6,10,12H,7-9,11H2,(H,29,31).
What are the key properties of 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 532.90 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-fluorophenyl)sulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).