2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide

C17H16ClF3N6O4S — CID 134587318

IUPAC2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl
InChIInChI=1S/C17H16ClF3N6O4S/c1-10-12(9-26(2)23-10)32(29,30)25-16(28)11-3-4-13(22-15(11)18)27-7-5-14(24-27)31-8-6-17(19,20)21/h3-5,7,9H,6,8H2,1-2H3,(H,25,28)
InChIKeyPIHJYDSZOGIVGQ-UHFFFAOYSA-N
MW492.87 g/mol
LogP2.41
Rot. Bonds7

About 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134587318) has the molecular formula C17H16ClF3N6O4S and a molecular weight of 492.87 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134587318
Molecular FormulaC17H16ClF3N6O4S
Molecular Weight492.87 g/mol
Exact Mass492.06
IUPAC Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl
InChIInChI=1S/C17H16ClF3N6O4S/c1-10-12(9-26(2)23-10)32(29,30)25-16(28)11-3-4-13(22-15(11)18)27-7-5-14(24-27)31-8-6-17(19,20)21/h3-5,7,9H,6,8H2,1-2H3,(H,25,28)
InChIKeyPIHJYDSZOGIVGQ-UHFFFAOYSA-N
XLogP2.41
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 134587318) is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC(F)(F)F)n2)nc1Cl.
What is the InChIKey of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is PIHJYDSZOGIVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O4S/c1-10-12(9-26(2)23-10)32(29,30)25-16(28)11-3-4-13(22-15(11)18)27-7-5-14(24-27)31-8-6-17(19,20)21/h3-5,7,9H,6,8H2,1-2H3,(H,25,28).
What are the key properties of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 492.87 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134587318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).