5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole

C26H26FN3 — CID 166917319

IUPAC5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C)C1
InChIInChI=1S/C26H26FN3/c1-19-14-25-21(17-28-30(25)23-10-8-22(27)9-11-23)15-24(19)26(12-13-29(2)18-26)16-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyKAIMXJKHWJEGDX-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.29
Rot. Bonds4

About 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole

5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166917319) has the molecular formula C26H26FN3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166917319
Molecular FormulaC26H26FN3
Molecular Weight399.51 g/mol
Exact Mass399.21
IUPAC Name5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C)C1
InChIInChI=1S/C26H26FN3/c1-19-14-25-21(17-28-30(25)23-10-8-22(27)9-11-23)15-24(19)26(12-13-29(2)18-26)16-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyKAIMXJKHWJEGDX-UHFFFAOYSA-N
XLogP5.29
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole
CID 25137978
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]methanesulfonamide
CID 24936311
6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
CID 155817684
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
(NE)-N-[5-[1-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 44587236
1-(4-Fluorophenyl)-5-[2-(trifluoromethyl)phenyl]indazole
CID 46830504
2-[1-(4-Fluorophenyl)indazol-5-yl]benzonitrile
CID 46830507
N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 46831701
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)indole
CID 71508683
6-[[6-(1-Methylpyrazol-4-yl)indazol-1-yl]methyl]quinoline
CID 71739682

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole (CID 166917319) is 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C)C1.
What is the InChIKey of 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is KAIMXJKHWJEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3/c1-19-14-25-21(17-28-30(25)23-10-8-22(27)9-11-23)15-24(19)26(12-13-29(2)18-26)16-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16,18H2,1-2H3.
What are the key properties of 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 399.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1-methylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166917319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).