3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C23H23F4N5O4S — CID 163814534

About 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 163814534) has the molecular formula C23H23F4N5O4S and a molecular weight of 541.53 g/mol. Its IUPAC name is 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 163814534
• Molecular Formula: C23H23F4N5O4S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.14
• IUPAC Name: 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: COc1nn(-c2cnc(C(C)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H23F4N5O4S/c1-23(26,27)20-10-29-21(11-28-20)31-12-14(22(30-31)36-2)3-8-19(33)18-9-16(25)13-32(18)37(34,35)17-6-4-15(24)5-7-17/h4-7,10-12,16,18H,3,8-9,13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: HPWNVUCIDWNPJQ-AEFFLSMTSA-N
• XLogP: 3.22
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 163814534) is 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is COc1nn(-c2cnc(C(C)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The InChIKey is HPWNVUCIDWNPJQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H23F4N5O4S/c1-23(26,27)20-10-29-21(11-28-20)31-12-14(22(30-31)36-2)3-8-19(33)18-9-16(25)13-32(18)37(34,35)17-6-4-15(24)5-7-17/h4-7,10-12,16,18H,3,8-9,13H2,1-2H3/t16-,18+/m1/s1.

What are the key properties of 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 541.53 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-(1,1-difluoroethyl)pyrazin-2-yl]-3-methoxypyrazol-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 163814534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).