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

C24H21F3N4O — CID 156815882

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC(NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccn[nH]1
InChIInChI=1S/C24H21F3N4O/c1-12(20-6-7-28-31-20)29-24(32)15-8-14(9-15)21-18-10-17(26)11-19(27)23(18)30-22(21)13-2-4-16(25)5-3-13/h2-7,10-12,14-15,30H,8-9H2,1H3,(H,28,31)(H,29,32)
InChIKeyQDMXBOZPHCNMDX-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.35
Rot. Bonds5

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

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 156815882) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID156815882
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC(NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccn[nH]1
InChIInChI=1S/C24H21F3N4O/c1-12(20-6-7-28-31-20)29-24(32)15-8-14(9-15)21-18-10-17(26)11-19(27)23(18)30-22(21)13-2-4-16(25)5-3-13/h2-7,10-12,14-15,30H,8-9H2,1H3,(H,28,31)(H,29,32)
InChIKeyQDMXBOZPHCNMDX-UHFFFAOYSA-N
XLogP5.35
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide (CID 156815882) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide is CC(NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)c1ccn[nH]1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is QDMXBOZPHCNMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-12(20-6-7-28-31-20)29-24(32)15-8-14(9-15)21-18-10-17(26)11-19(27)23(18)30-22(21)13-2-4-16(25)5-3-13/h2-7,10-12,14-15,30H,8-9H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[1-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 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-(1H-pyrazol-5-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).