N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

C26H19F5N4O2 — CID 152859429

About N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 152859429) has the molecular formula C26H19F5N4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

• Compound Name: N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• PubChem CID: 152859429
• Molecular Formula: C26H19F5N4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
• SMILES: CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1c1cc(F)cc(F)c1
• InChI: InChI=1S/C26H19F5N4O2/c1-26(30,31)25(37)33-21-12-23(36)34(24(21)14-8-17(28)11-18(29)9-14)20-6-7-22-15(10-20)13-32-35(22)19-4-2-16(27)3-5-19/h2-11,13,21,24H,12H2,1H3,(H,33,37)/t21-,24?/m0/s1
• InChIKey: TXFLGQBLVFQIQX-XEGCMXMBSA-N
• XLogP: 5.06
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 152859429) is N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

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

The canonical SMILES for N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1c1cc(F)cc(F)c1.

What is the InChIKey of N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?

The InChIKey is TXFLGQBLVFQIQX-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H19F5N4O2/c1-26(30,31)25(37)33-21-12-23(36)34(24(21)14-8-17(28)11-18(29)9-14)20-6-7-22-15(10-20)13-32-35(22)19-4-2-16(27)3-5-19/h2-11,13,21,24H,12H2,1H3,(H,33,37)/t21-,24?/m0/s1.

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

N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 514.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 152859429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).