2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide

C20H22ClF3N6O4S — CID 134587311

IUPAC2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C20H22ClF3N6O4S/c1-11-16(12(2)29(5)26-11)35(32,33)28-18(31)13-6-7-14(25-17(13)21)30-9-8-15(27-30)34-10-19(3,4)20(22,23)24/h6-9H,10H2,1-5H3,(H,28,31)
InChIKeyHQFWGWWVAMOITM-UHFFFAOYSA-N
MW534.95 g/mol
LogP3.36
Rot. Bonds7

About 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide

2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide (PubChem CID 134587311) has the molecular formula C20H22ClF3N6O4S and a molecular weight of 534.95 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
PubChem CID134587311
Molecular FormulaC20H22ClF3N6O4S
Molecular Weight534.95 g/mol
Exact Mass534.11
IUPAC Name2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C20H22ClF3N6O4S/c1-11-16(12(2)29(5)26-11)35(32,33)28-18(31)13-6-7-14(25-17(13)21)30-9-8-15(27-30)34-10-19(3,4)20(22,23)24/h6-9H,10H2,1-5H3,(H,28,31)
InChIKeyHQFWGWWVAMOITM-UHFFFAOYSA-N
XLogP3.36
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 53.36
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-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide (CID 134587311) is 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
The InChIKey is HQFWGWWVAMOITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O4S/c1-11-16(12(2)29(5)26-11)35(32,33)28-18(31)13-6-7-14(25-17(13)21)30-9-8-15(27-30)34-10-19(3,4)20(22,23)24/h6-9H,10H2,1-5H3,(H,28,31).
What are the key properties of 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide?
2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide has a molecular weight of 534.95 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 134587311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).