2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine

C24H24F3NO2 — CID 56643968

IUPAC2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine
SMILESFc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4C[C@H](F)[C@H](F)C[C@@H]4CC34OCCO4)nc2)c1
InChIInChI=1S/C24H24F3NO2/c25-18-3-1-2-15(10-18)16-4-5-19(28-14-16)6-7-21-20-12-23(27)22(26)11-17(20)13-24(21)29-8-9-30-24/h1-7,10,14,17,20-23H,8-9,11-13H2/b7-6+/t17-,20-,21+,22-,23+/m1/s1
InChIKeyWYDOCOIVDUIJAJ-FCJLYUKUSA-N
MW415.46 g/mol
LogP5.37
Rot. Bonds3

About 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine

2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine (PubChem CID 56643968) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine.

Molecular Properties

Compound Name2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine
PubChem CID56643968
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine
SMILESFc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4C[C@H](F)[C@H](F)C[C@@H]4CC34OCCO4)nc2)c1
InChIInChI=1S/C24H24F3NO2/c25-18-3-1-2-15(10-18)16-4-5-19(28-14-16)6-7-21-20-12-23(27)22(26)11-17(20)13-24(21)29-8-9-30-24/h1-7,10,14,17,20-23H,8-9,11-13H2/b7-6+/t17-,20-,21+,22-,23+/m1/s1
InChIKeyWYDOCOIVDUIJAJ-FCJLYUKUSA-N
XLogP5.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine with MolForge

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Related Compounds

(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one
CID 154095800
(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
CID 163737618
5-(3-fluorophenyl)-2-[(E)-2-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethenyl]pyridine
CID 143653955
(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
CID 154108792
(3'S,3'aR,5R,7'aR)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
CID 154117014
9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol
CID 143653805
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide
CID 143653920
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
CID 70641148
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
CID 71161869
N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide
CID 154198222
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-(methylamino)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 91184017
(Z)-[(3Z)-3-(aminomethylidene)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]methanamine
CID 143653790

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine?
The IUPAC name of 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine (CID 56643968) is 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine.
What is the SMILES notation for 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine?
The canonical SMILES for 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine is Fc1cccc(-c2ccc(/C=C/[C@H]3[C@@H]4C[C@H](F)[C@H](F)C[C@@H]4CC34OCCO4)nc2)c1.
What is the InChIKey of 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine?
The InChIKey is WYDOCOIVDUIJAJ-FCJLYUKUSA-N. The full InChI is InChI=1S/C24H24F3NO2/c25-18-3-1-2-15(10-18)16-4-5-19(28-14-16)6-7-21-20-12-23(27)22(26)11-17(20)13-24(21)29-8-9-30-24/h1-7,10,14,17,20-23H,8-9,11-13H2/b7-6+/t17-,20-,21+,22-,23+/m1/s1.
What are the key properties of 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine?
2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine has a molecular weight of 415.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine is sourced from PubChem (CID 56643968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).