2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide

C22H20ClF3N4O5S — CID 134398850

About 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134398850) has the molecular formula C22H20ClF3N4O5S and a molecular weight of 544.94 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 134398850
• Molecular Formula: C22H20ClF3N4O5S
• Molecular Weight: 544.94 g/mol
• Exact Mass: 544.08
• IUPAC Name: 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: COc1cc(C)ccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl
• InChI: InChI=1S/C22H20ClF3N4O5S/c1-13-3-5-16(15(11-13)34-2)36(32,33)29-20(31)14-4-6-17(27-19(14)23)30-10-7-18(28-30)35-12-21(8-9-21)22(24,25)26/h3-7,10-11H,8-9,12H2,1-2H3,(H,29,31)
• InChIKey: AZTKIEOGCMFSOL-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.94
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134398850) is 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide is COc1cc(C)ccc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl.

What is the InChIKey of 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is AZTKIEOGCMFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O5S/c1-13-3-5-16(15(11-13)34-2)36(32,33)29-20(31)14-4-6-17(27-19(14)23)30-10-7-18(28-30)35-12-21(8-9-21)22(24,25)26/h3-7,10-11H,8-9,12H2,1-2H3,(H,29,31).

What are the key properties of 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 544.94 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-methoxy-4-methylphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134398850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).