1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one

C25H24F3N7O — CID 137155242

IUPAC1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCCn1c(C2=CNC(C(F)(F)F)C=C2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C25H24F3N7O/c1-2-35-20(15-7-8-18(29-13-15)25(26,27)28)33-19-21(30-14-31-22(19)35)34-11-9-24(10-12-34)16-5-3-4-6-17(16)32-23(24)36/h3-8,13-14,18,29H,2,9-12H2,1H3,(H,32,36)
InChIKeyFCFIGFJCYNTOAF-UHFFFAOYSA-N
MW495.51 g/mol
LogP3.77
Rot. Bonds3

About 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one

1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 137155242) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID137155242
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCCn1c(C2=CNC(C(F)(F)F)C=C2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C25H24F3N7O/c1-2-35-20(15-7-8-18(29-13-15)25(26,27)28)33-19-21(30-14-31-22(19)35)34-11-9-24(10-12-34)16-5-3-4-6-17(16)32-23(24)36/h3-8,13-14,18,29H,2,9-12H2,1H3,(H,32,36)
InChIKeyFCFIGFJCYNTOAF-UHFFFAOYSA-N
XLogP3.77
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 137155242) is 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one is CCn1c(C2=CNC(C(F)(F)F)C=C2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21.
What is the InChIKey of 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is FCFIGFJCYNTOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-2-35-20(15-7-8-18(29-13-15)25(26,27)28)33-19-21(30-14-31-22(19)35)34-11-9-24(10-12-34)16-5-3-4-6-17(16)32-23(24)36/h3-8,13-14,18,29H,2,9-12H2,1H3,(H,32,36).
What are the key properties of 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 495.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[9-ethyl-8-[2-(trifluoromethyl)-1,2-dihydropyridin-5-yl]purin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 137155242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).