1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one

C26H24F3N3O — CID 167613848

IUPAC1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one
SMILESCC(CC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccnn1C
InChIInChI=1S/C26H24F3N3O/c1-14(22-7-8-30-32(22)2)9-23(33)16-10-17(11-16)24-20-12-19(28)13-21(29)26(20)31-25(24)15-3-5-18(27)6-4-15/h3-8,12-14,16-17,31H,9-11H2,1-2H3
InChIKeyLLJISVFKGNBBRS-UHFFFAOYSA-N
MW451.49 g/mol
LogP6.24
Rot. Bonds6

About 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one

1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one (PubChem CID 167613848) has the molecular formula C26H24F3N3O and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one
PubChem CID167613848
Molecular FormulaC26H24F3N3O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one
SMILESCC(CC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccnn1C
InChIInChI=1S/C26H24F3N3O/c1-14(22-7-8-30-32(22)2)9-23(33)16-10-17(11-16)24-20-12-19(28)13-21(29)26(20)31-25(24)15-3-5-18(27)6-4-15/h3-8,12-14,16-17,31H,9-11H2,1-2H3
InChIKeyLLJISVFKGNBBRS-UHFFFAOYSA-N
XLogP6.24
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2-((1H-indazol-6-yl)methylamino)phenyl)(5-fluoro-1H-indol-3-yl)methanone
CID 44577987
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2-(6-fluoro-1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
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3,3-Bis-(3-indolyl)butan-2-one
CID 21597453
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 156815724
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methyltriazol-4-yl)methyl]cyclobutane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one?
The IUPAC name of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one (CID 167613848) is 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one.
What is the SMILES notation for 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one?
The canonical SMILES for 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one is CC(CC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccnn1C.
What is the InChIKey of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one?
The InChIKey is LLJISVFKGNBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O/c1-14(22-7-8-30-32(22)2)9-23(33)16-10-17(11-16)24-20-12-19(28)13-21(29)26(20)31-25(24)15-3-5-18(27)6-4-15/h3-8,12-14,16-17,31H,9-11H2,1-2H3.
What are the key properties of 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one?
1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one has a molecular weight of 451.49 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-3-(2-methylpyrazol-3-yl)butan-1-one is sourced from PubChem (CID 167613848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).