1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone

C27H26FN3O — CID 166917310

IUPAC1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccccc2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C27H26FN3O/c1-19-14-26-22(17-29-31(26)24-10-8-23(28)9-11-24)15-25(19)27(12-13-30(18-27)20(2)32)16-21-6-4-3-5-7-21/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyVIAVRKVNHGPEEO-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.21
Rot. Bonds4

About 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone

1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 166917310) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID166917310
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccccc2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C27H26FN3O/c1-19-14-26-22(17-29-31(26)24-10-8-23(28)9-11-24)15-25(19)27(12-13-30(18-27)20(2)32)16-21-6-4-3-5-7-21/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyVIAVRKVNHGPEEO-UHFFFAOYSA-N
XLogP5.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
CID 59251119
6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
CID 155817684
1-{4-[1-(3-aminomethylphenyl)-7-fluoro-3-methyl-1H-indazol-6-yl]phenyl}pyrrolidin-2-one
CID 11509879
1-{4-[1-(3-aminomethylphenyl)-7-fluoro-3-methyl-1H-indazol-6-yl]phenyl}piperidin-2-one
CID 11704628
1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
CID 24936312
1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea
CID 24936313
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide
CID 24936446
4-(4-fluorophenyl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205150
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-para-tolylpyridin-2(1H)-one
CID 25205153
4-(naphthalen-2-yl)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one
CID 25205317
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 25205318
1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)-4-ortho-tolylpyridin-2(1H)-one
CID 25205493

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone (CID 166917310) is 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Cc2ccccc2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VIAVRKVNHGPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c1-19-14-26-22(17-29-31(26)24-10-8-23(28)9-11-24)15-25(19)27(12-13-30(18-27)20(2)32)16-21-6-4-3-5-7-21/h3-11,14-15,17H,12-13,16,18H2,1-2H3.
What are the key properties of 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 427.52 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166917310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).