(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C29H33ClF3N3O3 — CID 52938609

IUPAC(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12
InChIInChI=1S/C29H33ClF3N3O3/c1-28(2,3)13-22-29(17-11-19(31)20(32)12-21(17)35-27(29)39)23(16-5-4-6-18(30)24(16)33)25(36-22)26(38)34-14-7-9-15(37)10-8-14/h4-6,11-12,14-15,22-23,25,36-37H,7-10,13H2,1-3H3,(H,34,38)(H,35,39)/t14?,15?,22-,23+,25-,29+/m1/s1
InChIKeyCPVLFAPAIXRGNV-FJEPLBHZSA-N
MW564.05 g/mol
LogP4.93
Rot. Bonds4

About (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 52938609) has the molecular formula C29H33ClF3N3O3 and a molecular weight of 564.05 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID52938609
Molecular FormulaC29H33ClF3N3O3
Molecular Weight564.05 g/mol
Exact Mass563.22
IUPAC Name(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12
InChIInChI=1S/C29H33ClF3N3O3/c1-28(2,3)13-22-29(17-11-19(31)20(32)12-21(17)35-27(29)39)23(16-5-4-6-18(30)24(16)33)25(36-22)26(38)34-14-7-9-15(37)10-8-14/h4-6,11-12,14-15,22-23,25,36-37H,7-10,13H2,1-3H3,(H,34,38)(H,35,39)/t14?,15?,22-,23+,25-,29+/m1/s1
InChIKeyCPVLFAPAIXRGNV-FJEPLBHZSA-N
XLogP4.93
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.05
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 52938609) is (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(F)c(F)cc12.
What is the InChIKey of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is CPVLFAPAIXRGNV-FJEPLBHZSA-N. The full InChI is InChI=1S/C29H33ClF3N3O3/c1-28(2,3)13-22-29(17-11-19(31)20(32)12-21(17)35-27(29)39)23(16-5-4-6-18(30)24(16)33)25(36-22)26(38)34-14-7-9-15(37)10-8-14/h4-6,11-12,14-15,22-23,25,36-37H,7-10,13H2,1-3H3,(H,34,38)(H,35,39)/t14?,15?,22-,23+,25-,29+/m1/s1.
What are the key properties of (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 564.05 g/mol, XLogP of 4.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'S,5'R)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5,6-difluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 52938609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).