3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide

C26H24F3N7O4S — CID 175430511

About 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide

3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 175430511) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 175430511
• Molecular Formula: C26H24F3N7O4S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.16
• IUPAC Name: 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
• SMILES: NC(=O)c1c(Nc2cnc(C3CC3)cn2)n[nH]c1-c1ccc(NS(=O)(=O)C(F)F)c(OCCc2ccc(F)cc2)c1
• InChI: InChI=1S/C26H24F3N7O4S/c27-17-6-1-14(2-7-17)9-10-40-20-11-16(5-8-18(20)36-41(38,39)26(28)29)23-22(24(30)37)25(35-34-23)33-21-13-31-19(12-32-21)15-3-4-15/h1-2,5-8,11-13,15,26,36H,3-4,9-10H2,(H2,30,37)(H2,32,33,34,35)
• InChIKey: AJFXCKVBIDZZKZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide (CID 175430511) is 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide is NC(=O)c1c(Nc2cnc(C3CC3)cn2)n[nH]c1-c1ccc(NS(=O)(=O)C(F)F)c(OCCc2ccc(F)cc2)c1.

What is the InChIKey of 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

The InChIKey is AJFXCKVBIDZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c27-17-6-1-14(2-7-17)9-10-40-20-11-16(5-8-18(20)36-41(38,39)26(28)29)23-22(24(30)37)25(35-34-23)33-21-13-31-19(12-32-21)15-3-4-15/h1-2,5-8,11-13,15,26,36H,3-4,9-10H2,(H2,30,37)(H2,32,33,34,35).

What are the key properties of 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 587.58 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclopropylpyrazin-2-yl)amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 175430511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).