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

C26H25F3N4O — CID 156816109

IUPAC3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide
SMILESCc1cc(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)nn1C
InChIInChI=1S/C26H25F3N4O/c1-14-7-20(32-33(14)2)13-30-26(34)17-8-15(9-17)10-21-22-11-19(28)12-23(29)25(22)31-24(21)16-3-5-18(27)6-4-16/h3-7,11-12,15,17,31H,8-10,13H2,1-2H3,(H,30,34)
InChIKeyQDXGCPJZBGGGHY-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.18
Rot. Bonds6

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

3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 156816109) has the molecular formula C26H25F3N4O and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide
PubChem CID156816109
Molecular FormulaC26H25F3N4O
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide
SMILESCc1cc(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)nn1C
InChIInChI=1S/C26H25F3N4O/c1-14-7-20(32-33(14)2)13-30-26(34)17-8-15(9-17)10-21-22-11-19(28)12-23(29)25(22)31-24(21)16-3-5-18(27)6-4-16/h3-7,11-12,15,17,31H,8-10,13H2,1-2H3,(H,30,34)
InChIKeyQDXGCPJZBGGGHY-UHFFFAOYSA-N
XLogP5.18
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.18
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]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide (CID 156816109) is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide is Cc1cc(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)nn1C.
What is the InChIKey of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is QDXGCPJZBGGGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O/c1-14-7-20(32-33(14)2)13-30-26(34)17-8-15(9-17)10-21-22-11-19(28)12-23(29)25(22)31-24(21)16-3-5-18(27)6-4-16/h3-7,11-12,15,17,31H,8-10,13H2,1-2H3,(H,30,34).
What are the key properties of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide?
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 5.18, 6 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]methyl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156816109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).