1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile

C25H25FN4O — CID 156714563

IUPAC1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
SMILESC=C(CCC(=O)N1CC(C)CC1c1cccc(F)c1)Cn1ncc2cc(C#N)ccc21
InChIInChI=1S/C25H25FN4O/c1-17(16-30-23-8-7-19(13-27)11-21(23)14-28-30)6-9-25(31)29-15-18(2)10-24(29)20-4-3-5-22(26)12-20/h3-5,7-8,11-12,14,18,24H,1,6,9-10,15-16H2,2H3
InChIKeyPVCZCNYRDVTAAL-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.99
Rot. Bonds6

About 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile

1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile (PubChem CID 156714563) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile.

Molecular Properties

Compound Name1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
PubChem CID156714563
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
SMILESC=C(CCC(=O)N1CC(C)CC1c1cccc(F)c1)Cn1ncc2cc(C#N)ccc21
InChIInChI=1S/C25H25FN4O/c1-17(16-30-23-8-7-19(13-27)11-21(23)14-28-30)6-9-25(31)29-15-18(2)10-24(29)20-4-3-5-22(26)12-20/h3-5,7-8,11-12,14,18,24H,1,6,9-10,15-16H2,2H3
InChIKeyPVCZCNYRDVTAAL-UHFFFAOYSA-N
XLogP4.99
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]pent-4-enyl]indazole-5-carbonitrile
CID 156714581
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119329380
1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95979608
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119329379
7-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119793846
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119793860
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119793865
1-[5-(3-imidazo[1,5-a]pyridin-3-yl-3,4-dihydropyrazol-2-yl)-2-methylidene-5-oxopentyl]indazole-5-carbonitrile
CID 156714914
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119793879
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 129469988
4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120592747

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile?
The IUPAC name of 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile (CID 156714563) is 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile.
What is the SMILES notation for 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile?
The canonical SMILES for 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile is C=C(CCC(=O)N1CC(C)CC1c1cccc(F)c1)Cn1ncc2cc(C#N)ccc21.
What is the InChIKey of 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile?
The InChIKey is PVCZCNYRDVTAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-17(16-30-23-8-7-19(13-27)11-21(23)14-28-30)6-9-25(31)29-15-18(2)10-24(29)20-4-3-5-22(26)12-20/h3-5,7-8,11-12,14,18,24H,1,6,9-10,15-16H2,2H3.
What are the key properties of 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile?
1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile has a molecular weight of 416.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-methylidene-5-oxopentyl]indazole-5-carbonitrile is sourced from PubChem (CID 156714563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).