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

C32H43Cl2F2N5O3 — CID 163446430

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

(2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 163446430) has the molecular formula C32H43Cl2F2N5O3 and a molecular weight of 654.63 g/mol. Its IUPAC name is (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 163446430
• Molecular Formula: C32H43Cl2F2N5O3
• Molecular Weight: 654.63 g/mol
• Exact Mass: 653.27
• IUPAC Name: (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCN(CO)CC2)[C@H](C2C=CC=C(Cl)C2(C)F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C32H43Cl2F2N5O3/c1-30(2,3)17-25-32(20-15-22(35)21(33)16-23(20)38-29(32)44)26(19-7-5-8-24(34)31(19,4)36)27(39-25)28(43)37-9-6-10-40-11-13-41(18-42)14-12-40/h5,7-8,15-16,19,25-27,39,42H,6,9-14,17-18H2,1-4H3,(H,37,43)(H,38,44)/t19?,25-,26+,27-,31?,32+/m1/s1
• InChIKey: BCXOKFALLYELFN-AOCLMVCRSA-N
• XLogP: 4.17
• TPSA: 96.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 163446430) is (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCCN2CCN(CO)CC2)[C@H](C2C=CC=C(Cl)C2(C)F)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12.

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

The InChIKey is BCXOKFALLYELFN-AOCLMVCRSA-N. The full InChI is InChI=1S/C32H43Cl2F2N5O3/c1-30(2,3)17-25-32(20-15-22(35)21(33)16-23(20)38-29(32)44)26(19-7-5-8-24(34)31(19,4)36)27(39-25)28(43)37-9-6-10-40-11-13-41(18-42)14-12-40/h5,7-8,15-16,19,25-27,39,42H,6,9-14,17-18H2,1-4H3,(H,37,43)(H,38,44)/t19?,25-,26+,27-,31?,32+/m1/s1.

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

(2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 654.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,5'R)-6-chloro-3'-(5-chloro-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5'-(2,2-dimethylpropyl)-5-fluoro-N-[3-[4-(hydroxymethyl)piperazin-1-yl]propyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 163446430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).