N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide

C29H30F3N7O2S — CID 178178854

About N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide

N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide (PubChem CID 178178854) has the molecular formula C29H30F3N7O2S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide
• PubChem CID: 178178854
• Molecular Formula: C29H30F3N7O2S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide
• SMILES: O=S(=O)(Nc1cc(C(F)F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F)N1CCCC1
• InChI: InChI=1S/C29H30F3N7O2S/c30-27-24(17-21(29(31)32)18-26(27)36-42(40,41)38-13-1-2-14-38)25-19-39(35-28(25)20-7-9-33-10-8-20)23-5-3-22(4-6-23)37-15-11-34-12-16-37/h3-10,17-19,29,34,36H,1-2,11-16H2
• InChIKey: MSVMDZTZKCTGJB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide?

The IUPAC name of N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide (CID 178178854) is N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide?

The canonical SMILES for N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide is O=S(=O)(Nc1cc(C(F)F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F)N1CCCC1.

What is the InChIKey of N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide?

The InChIKey is MSVMDZTZKCTGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2S/c30-27-24(17-21(29(31)32)18-26(27)36-42(40,41)38-13-1-2-14-38)25-19-39(35-28(25)20-7-9-33-10-8-20)23-5-3-22(4-6-23)37-15-11-34-12-16-37/h3-10,17-19,29,34,36H,1-2,11-16H2.

What are the key properties of N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide?

N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 597.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(difluoromethyl)-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 178178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).