6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C20H16F5N3O — CID 170178183

IUPAC6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESCC(F)(F)c1ccc2c(c1)C1(CCc3ncccc31)C(=O)N/C2=N\CC(F)(F)F
InChIInChI=1S/C20H16F5N3O/c1-18(21,22)11-4-5-12-14(9-11)19(7-6-15-13(19)3-2-8-26-15)17(29)28-16(12)27-10-20(23,24)25/h2-5,8-9H,6-7,10H2,1H3,(H,27,28,29)
InChIKeyWSMKWBIOSPXJHN-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.86
Rot. Bonds2

About 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178183) has the molecular formula C20H16F5N3O and a molecular weight of 409.36 g/mol. Its IUPAC name is 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178183
Molecular FormulaC20H16F5N3O
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESCC(F)(F)c1ccc2c(c1)C1(CCc3ncccc31)C(=O)N/C2=N\CC(F)(F)F
InChIInChI=1S/C20H16F5N3O/c1-18(21,22)11-4-5-12-14(9-11)19(7-6-15-13(19)3-2-8-26-15)17(29)28-16(12)27-10-20(23,24)25/h2-5,8-9H,6-7,10H2,1H3,(H,27,28,29)
InChIKeyWSMKWBIOSPXJHN-UHFFFAOYSA-N
XLogP3.86
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6'-(1,1-difluoroethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
CID 170178424
(5S)-6'-(trifluoromethyl)-1'-[(2S)-1,1,1-trifluoropropan-2-yl]iminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178733
5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
CID 170178075
(5S)-1'-amino-6'-(trifluoromethyl)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178334
6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178594
6'-cyclopropylspiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-1',3'-dione
CID 170178410
(3S)-5'-(2,2-difluoroethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178209
(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178205
5-(aminomethyl)-6,7-dihydrocyclopenta[b]pyridin-5-ol
CID 83905435
(1R)-6'-cyclopropyl-1'-methylimino-3'-oxospiro[2,3-dihydroindene-1,4'-2,7-naphthyridine]-4-carbonitrile
CID 170178687
2'-ethoxy-5'-methyliminospiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178566
5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydrocyclopenta[b]pyridine-5-carboxylic acid
CID 138110706

Frequently Asked Questions

What is the IUPAC name of 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178183) is 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is CC(F)(F)c1ccc2c(c1)C1(CCc3ncccc31)C(=O)N/C2=N\CC(F)(F)F.
What is the InChIKey of 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is WSMKWBIOSPXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O/c1-18(21,22)11-4-5-12-14(9-11)19(7-6-15-13(19)3-2-8-26-15)17(29)28-16(12)27-10-20(23,24)25/h2-5,8-9H,6-7,10H2,1H3,(H,27,28,29).
What are the key properties of 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 409.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).