2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide

C20H22ClF3N6O4S — CID 176910471

About 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide

2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide (PubChem CID 176910471) has the molecular formula C20H22ClF3N6O4S and a molecular weight of 534.95 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 176910471
• Molecular Formula: C20H22ClF3N6O4S
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.11
• IUPAC Name: 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(N2C=CN=C(OCC(C)(C)C(F)(F)F)C2)nc1Cl
• InChI: InChI=1S/C20H22ClF3N6O4S/c1-12-14(9-29(4)27-12)35(32,33)28-18(31)13-5-6-15(26-17(13)21)30-8-7-25-16(10-30)34-11-19(2,3)20(22,23)24/h5-9H,10-11H2,1-4H3,(H,28,31)
• InChIKey: JBNBBUWFVSBVIB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 118.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide (CID 176910471) is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-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-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(N2C=CN=C(OCC(C)(C)C(F)(F)F)C2)nc1Cl.

What is the InChIKey of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide?

The InChIKey is JBNBBUWFVSBVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O4S/c1-12-14(9-29(4)27-12)35(32,33)28-18(31)13-5-6-15(26-17(13)21)30-8-7-25-16(10-30)34-11-19(2,3)20(22,23)24/h5-9H,10-11H2,1-4H3,(H,28,31).

What are the key properties of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide?

2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide has a molecular weight of 534.95 g/mol, XLogP of 3.19, 6 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-trifluoro-2,2-dimethylpropoxy)-2H-pyrazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176910471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).