5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide

C23H20F3N7O4S — CID 166905103

About 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 166905103) has the molecular formula C23H20F3N7O4S and a molecular weight of 547.52 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
• PubChem CID: 166905103
• Molecular Formula: C23H20F3N7O4S
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.12
• IUPAC Name: 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide
• SMILES: C[C@H](Oc1cc(NS(=O)(=O)C(F)F)ccc1-c1[nH]nc(Nc2cnccn2)c1C(N)=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H20F3N7O4S/c1-12(13-2-4-14(24)5-3-13)37-17-10-15(33-38(35,36)23(25)26)6-7-16(17)20-19(21(27)34)22(32-31-20)30-18-11-28-8-9-29-18/h2-12,23,33H,1H3,(H2,27,34)(H2,29,30,31,32)/t12-/m0/s1
• InChIKey: MWTLQCLYWNSJHZ-LBPRGKRZSA-N
• XLogP: 3.95
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide (CID 166905103) is 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide.

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

The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide is C[C@H](Oc1cc(NS(=O)(=O)C(F)F)ccc1-c1[nH]nc(Nc2cnccn2)c1C(N)=O)c1ccc(F)cc1.

What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide?

The InChIKey is MWTLQCLYWNSJHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F3N7O4S/c1-12(13-2-4-14(24)5-3-13)37-17-10-15(33-38(35,36)23(25)26)6-7-16(17)20-19(21(27)34)22(32-31-20)30-18-11-28-8-9-29-18/h2-12,23,33H,1H3,(H2,27,34)(H2,29,30,31,32)/t12-/m0/s1.

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

5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethylsulfonylamino)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-(pyrazin-2-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).