3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide

C25H23F3N4O — CID 156815724

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC(NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccn(C)n1
InChIInChI=1S/C25H23F3N4O/c1-13(21-7-8-32(2)31-21)29-25(33)16-9-15(10-16)22-19-11-18(27)12-20(28)24(19)30-23(22)14-3-5-17(26)6-4-14/h3-8,11-13,15-16,30H,9-10H2,1-2H3,(H,29,33)
InChIKeyKXUPXWUAFMTOBM-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.36
Rot. Bonds5

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 156815724) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID156815724
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC(NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccn(C)n1
InChIInChI=1S/C25H23F3N4O/c1-13(21-7-8-32(2)31-21)29-25(33)16-9-15(10-16)22-19-11-18(27)12-20(28)24(19)30-23(22)14-3-5-17(26)6-4-14/h3-8,11-13,15-16,30H,9-10H2,1-2H3,(H,29,33)
InChIKeyKXUPXWUAFMTOBM-UHFFFAOYSA-N
XLogP5.36
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide (CID 156815724) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide is CC(NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccn(C)n1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is KXUPXWUAFMTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-13(21-7-8-32(2)31-21)29-25(33)16-9-15(10-16)22-19-11-18(27)12-20(28)24(19)30-23(22)14-3-5-17(26)6-4-14/h3-8,11-13,15-16,30H,9-10H2,1-2H3,(H,29,33).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1-methylpyrazol-3-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).