(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C32H40Cl2F2N4O3 — CID 25055002

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 25055002) has the molecular formula C32H40Cl2F2N4O3 and a molecular weight of 637.60 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 25055002
• Molecular Formula: C32H40Cl2F2N4O3
• Molecular Weight: 637.60 g/mol
• Exact Mass: 636.24
• IUPAC Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCC(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C32H40Cl2F2N4O3/c1-31(2,3)16-25-32(20-14-23(35)22(34)15-24(20)38-30(32)43)26(19-6-4-7-21(33)27(19)36)28(39-25)29(42)37-10-5-11-40-12-8-18(17-41)9-13-40/h4,6-7,14-15,18,25-26,28,39,41H,5,8-13,16-17H2,1-3H3,(H,37,42)(H,38,43)/t25-,26+,28-,32+/m1/s1
• InChIKey: APJFUHURUSSUDM-IUIQULDGSA-N
• XLogP: 5.23
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 25055002) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCC(CO)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

What is the InChIKey of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is APJFUHURUSSUDM-IUIQULDGSA-N. The full InChI is InChI=1S/C32H40Cl2F2N4O3/c1-31(2,3)16-25-32(20-14-23(35)22(34)15-24(20)38-30(32)43)26(19-6-4-7-21(33)27(19)36)28(39-25)29(42)37-10-5-11-40-12-8-18(17-41)9-13-40/h4,6-7,14-15,18,25-26,28,39,41H,5,8-13,16-17H2,1-3H3,(H,37,42)(H,38,43)/t25-,26+,28-,32+/m1/s1.

What are the key properties of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 637.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 25055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).