1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one

C28H28F4N4O — CID 71571211

IUPAC1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C28H28F4N4O/c1-34-16-21(25(33-34)28(30,31)32)18-10-11-19(23(29)14-18)15-36-24-9-5-4-8-22(24)27(26(36)37)12-13-35(17-27)20-6-2-3-7-20/h4-5,8-11,14,16,20H,2-3,6-7,12-13,15,17H2,1H3
InChIKeyYLLKPXACGBRZJC-UHFFFAOYSA-N
MW512.55 g/mol
LogP5.68
Rot. Bonds4

About 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one

1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 71571211) has the molecular formula C28H28F4N4O and a molecular weight of 512.55 g/mol. Its IUPAC name is 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID71571211
Molecular FormulaC28H28F4N4O
Molecular Weight512.55 g/mol
Exact Mass512.22
IUPAC Name1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C28H28F4N4O/c1-34-16-21(25(33-34)28(30,31)32)18-10-11-19(23(29)14-18)15-36-24-9-5-4-8-22(24)27(26(36)37)12-13-35(17-27)20-6-2-3-7-20/h4-5,8-11,14,16,20H,2-3,6-7,12-13,15,17H2,1H3
InChIKeyYLLKPXACGBRZJC-UHFFFAOYSA-N
XLogP5.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one (CID 71571211) is 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one is Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)c(C(F)(F)F)n1.
What is the InChIKey of 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is YLLKPXACGBRZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O/c1-34-16-21(25(33-34)28(30,31)32)18-10-11-19(23(29)14-18)15-36-24-9-5-4-8-22(24)27(26(36)37)12-13-35(17-27)20-6-2-3-7-20/h4-5,8-11,14,16,20H,2-3,6-7,12-13,15,17H2,1H3.
What are the key properties of 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one?
1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 512.55 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclopentyl-1-[[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 71571211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).