N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

C29H25F3N4O2 — CID 154598177

About N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 154598177) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
• PubChem CID: 154598177
• Molecular Formula: C29H25F3N4O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
• SMILES: O=C(N[C@H]1[C@H](CC(F)F)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1)C1CC1
• InChI: InChI=1S/C29H25F3N4O2/c30-20-8-10-21(11-9-20)36-24-13-12-22(14-19(24)16-33-36)35-27(17-4-2-1-3-5-17)26(34-28(37)18-6-7-18)23(29(35)38)15-25(31)32/h1-5,8-14,16,18,23,25-27H,6-7,15H2,(H,34,37)/t23-,26-,27+/m0/s1
• InChIKey: OTAXXTFITRLSGJ-MSLLRLGPSA-N
• XLogP: 5.42
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (CID 154598177) is N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is O=C(N[C@H]1[C@H](CC(F)F)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H]1c1ccccc1)C1CC1.

What is the InChIKey of N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

The InChIKey is OTAXXTFITRLSGJ-MSLLRLGPSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c30-20-8-10-21(11-9-20)36-24-13-12-22(14-19(24)16-33-36)35-27(17-4-2-1-3-5-17)26(34-28(37)18-6-7-18)23(29(35)38)15-25(31)32/h1-5,8-14,16,18,23,25-27H,6-7,15H2,(H,34,37)/t23-,26-,27+/m0/s1.

What are the key properties of N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?

N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 518.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154598177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).