(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one

C24H24F3N3O — CID 163730779

IUPAC(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(F)(F)C3)c1[C@@]21CCc2cc(F)ccc21
InChIInChI=1S/C24H24F3N3O/c1-22(2)10-16-18(17(31)11-22)24(6-5-12-7-14(25)3-4-15(12)24)19-20(29-30-21(19)28-16)13-8-23(26,27)9-13/h3-4,7,13H,5-6,8-11H2,1-2H3,(H2,28,29,30)/t24-/m1/s1
InChIKeyKZJAJWQLBPSDAV-XMMPIXPASA-N
MW427.47 g/mol
LogP5.36
Rot. Bonds1

About (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one

(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one (PubChem CID 163730779) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one.

Molecular Properties

Compound Name(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one
PubChem CID163730779
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(F)(F)C3)c1[C@@]21CCc2cc(F)ccc21
InChIInChI=1S/C24H24F3N3O/c1-22(2)10-16-18(17(31)11-22)24(6-5-12-7-14(25)3-4-15(12)24)19-20(29-30-21(19)28-16)13-8-23(26,27)9-13/h3-4,7,13H,5-6,8-11H2,1-2H3,(H2,28,29,30)/t24-/m1/s1
InChIKeyKZJAJWQLBPSDAV-XMMPIXPASA-N
XLogP5.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one?
The IUPAC name of (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one (CID 163730779) is (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one.
What is the SMILES notation for (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one?
The canonical SMILES for (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC(F)(F)C3)c1[C@@]21CCc2cc(F)ccc21.
What is the InChIKey of (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one?
The InChIKey is KZJAJWQLBPSDAV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-22(2)10-16-18(17(31)11-22)24(6-5-12-7-14(25)3-4-15(12)24)19-20(29-30-21(19)28-16)13-8-23(26,27)9-13/h3-4,7,13H,5-6,8-11H2,1-2H3,(H2,28,29,30)/t24-/m1/s1.
What are the key properties of (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one?
(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one has a molecular weight of 427.47 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one is sourced from PubChem (CID 163730779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).