(2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide

C32H44Cl2FN5O3 — CID 163617622

About (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide

(2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 163617622) has the molecular formula C32H44Cl2FN5O3 and a molecular weight of 636.64 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 163617622
• Molecular Formula: C32H44Cl2FN5O3
• Molecular Weight: 636.64 g/mol
• Exact Mass: 635.28
• IUPAC Name: (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide
• SMILES: CNc1cc(Cl)c(F)cc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCN(CO)CC2)[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C32H44Cl2FN5O3/c1-31(2,3)18-27-32(19-41,23-16-25(35)24(34)17-26(23)36-4)28(21-7-5-8-22(33)15-21)29(38-27)30(43)37-9-6-10-39-11-13-40(20-42)14-12-39/h5,7-8,15-17,19,27-29,36,38,42H,6,9-14,18,20H2,1-4H3,(H,37,43)/t27-,28+,29-,32-/m1/s1
• InChIKey: HLIAOXRIBLIHGR-SVYISMGTSA-N
• XLogP: 4.24
• TPSA: 96.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide (CID 163617622) is (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide is CNc1cc(Cl)c(F)cc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCN(CO)CC2)[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide?

The InChIKey is HLIAOXRIBLIHGR-SVYISMGTSA-N. The full InChI is InChI=1S/C32H44Cl2FN5O3/c1-31(2,3)18-27-32(19-41,23-16-25(35)24(34)17-26(23)36-4)28(21-7-5-8-22(33)15-21)29(38-27)30(43)37-9-6-10-39-11-13-40(20-42)14-12-39/h5,7-8,15-17,19,27-29,36,38,42H,6,9-14,18,20H2,1-4H3,(H,37,43)/t27-,28+,29-,32-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide?

(2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 636.64 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-4-[4-chloro-5-fluoro-2-(methylamino)phenyl]-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163617622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).