2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide

C₂₅H₂₃F₃N₆O₂ — CID 154598171

About 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 154598171) has the molecular formula C₂₅H₂₃F₃N₆O₂ and a molecular weight of 496.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide
• PubChem CID: 154598171
• Molecular Formula: C₂₅H₂₃F₃N₆O₂
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide
• SMILES: C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccn(C)n2)[C@H]1NC(=O)C(C)(F)F
• InChI: InChI=1S/C25H23F3N6O2/c1-14-21(30-24(36)25(2,27)28)22(19-10-11-32(3)31-19)33(23(14)35)18-8-9-20-15(12-18)13-29-34(20)17-6-4-16(26)5-7-17/h4-14,21-22H,1-3H3,(H,30,36)/t14-,21-,22+/m0/s1
• InChIKey: QFTHTVPVRZSKGS-JQOQJDEVSA-N
• XLogP: 3.76
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?

The IUPAC name of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide (CID 154598171) is 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide.

What is the SMILES notation for 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?

The canonical SMILES for 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccn(C)n2)[C@H]1NC(=O)C(C)(F)F.

What is the InChIKey of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?

The InChIKey is QFTHTVPVRZSKGS-JQOQJDEVSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-14-21(30-24(36)25(2,27)28)22(19-10-11-32(3)31-19)33(23(14)35)18-8-9-20-15(12-18)13-29-34(20)17-6-4-16(26)5-7-17/h4-14,21-22H,1-3H3,(H,30,36)/t14-,21-,22+/m0/s1.

What are the key properties of 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide?

2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 496.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 154598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154598171 — identifiers, structure, computed properties (public domain)

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