1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide

C28H24ClFN4O2 — CID 175158042

About 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide

1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 175158042) has the molecular formula C28H24ClFN4O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 175158042
• Molecular Formula: C28H24ClFN4O2
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.16
• IUPAC Name: 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide
• SMILES: C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H](c2ccccc2Cl)[C@@H]1C1(C(N)=O)CC1
• InChI: InChI=1S/C28H24ClFN4O2/c1-16-24(28(12-13-28)27(31)36)25(21-4-2-3-5-22(21)29)33(26(16)35)20-10-11-23-17(14-20)15-32-34(23)19-8-6-18(30)7-9-19/h2-11,14-16,24-25H,12-13H2,1H3,(H2,31,36)/t16-,24+,25-/m0/s1
• InChIKey: CKFNKLUNSHWTHI-CSKMKTBNSA-N
• XLogP: 5.42
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide (CID 175158042) is 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H](c2ccccc2Cl)[C@@H]1C1(C(N)=O)CC1.

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

The InChIKey is CKFNKLUNSHWTHI-CSKMKTBNSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c1-16-24(28(12-13-28)27(31)36)25(21-4-2-3-5-22(21)29)33(26(16)35)20-10-11-23-17(14-20)15-32-34(23)19-8-6-18(30)7-9-19/h2-11,14-16,24-25H,12-13H2,1H3,(H2,31,36)/t16-,24+,25-/m0/s1.

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

1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 502.98 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175158042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).