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

C29H25F3N4O2 — CID 175157957

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

1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 175157957) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 175157957
• Molecular Formula: C29H25F3N4O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• SMILES: NC(=O)C1([C@@H]2[C@@H](CC(F)F)C(=O)N(c3ccc4c(cnn4-c4ccc(F)cc4)c3)[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C29H25F3N4O2/c30-19-6-8-20(9-7-19)36-23-11-10-21(14-18(23)16-34-36)35-26(17-4-2-1-3-5-17)25(29(12-13-29)28(33)38)22(27(35)37)15-24(31)32/h1-11,14,16,22,24-26H,12-13,15H2,(H2,33,38)/t22-,25-,26+/m1/s1
• InChIKey: LXQBUICGRQCAPW-RCXJIHSJSA-N
• XLogP: 5.41
• TPSA: 81.22 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	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide (CID 175157957) is 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide is NC(=O)C1([C@@H]2[C@@H](CC(F)F)C(=O)N(c3ccc4c(cnn4-c4ccc(F)cc4)c3)[C@H]2c2ccccc2)CC1.

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

The InChIKey is LXQBUICGRQCAPW-RCXJIHSJSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c30-19-6-8-20(9-7-19)36-23-11-10-21(14-18(23)16-34-36)35-26(17-4-2-1-3-5-17)25(29(12-13-29)28(33)38)22(27(35)37)15-24(31)32/h1-11,14,16,22,24-26H,12-13,15H2,(H2,33,38)/t22-,25-,26+/m1/s1.

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

1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175157957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).