1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine

C29H37FN4O4 — CID 163908904

IUPAC1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine
SMILESCOc1ccc2c(c1)-c1c(c(Nc3cccc(F)c3)nn1CCOCCOCCOCCNC1CCC1)C2
InChIInChI=1S/C29H37FN4O4/c1-35-25-9-8-21-18-27-28(26(21)20-25)34(33-29(27)32-24-7-2-4-22(30)19-24)11-13-37-15-17-38-16-14-36-12-10-31-23-5-3-6-23/h2,4,7-9,19-20,23,31H,3,5-6,10-18H2,1H3,(H,32,33)
InChIKeyQQJGDOLMJUNJEH-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.54
Rot. Bonds16

About 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine

1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine (PubChem CID 163908904) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine
PubChem CID163908904
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Name1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine
SMILESCOc1ccc2c(c1)-c1c(c(Nc3cccc(F)c3)nn1CCOCCOCCOCCNC1CCC1)C2
InChIInChI=1S/C29H37FN4O4/c1-35-25-9-8-21-18-27-28(26(21)20-25)34(33-29(27)32-24-7-2-4-22(30)19-24)11-13-37-15-17-38-16-14-36-12-10-31-23-5-3-6-23/h2,4,7-9,19-20,23,31H,3,5-6,10-18H2,1H3,(H,32,33)
InChIKeyQQJGDOLMJUNJEH-UHFFFAOYSA-N
XLogP4.54
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine?
The IUPAC name of 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine (CID 163908904) is 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine.
What is the SMILES notation for 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine?
The canonical SMILES for 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine is COc1ccc2c(c1)-c1c(c(Nc3cccc(F)c3)nn1CCOCCOCCOCCNC1CCC1)C2.
What is the InChIKey of 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine?
The InChIKey is QQJGDOLMJUNJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-35-25-9-8-21-18-27-28(26(21)20-25)34(33-29(27)32-24-7-2-4-22(30)19-24)11-13-37-15-17-38-16-14-36-12-10-31-23-5-3-6-23/h2,4,7-9,19-20,23,31H,3,5-6,10-18H2,1H3,(H,32,33).
What are the key properties of 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine?
1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine has a molecular weight of 524.64 g/mol, XLogP of 4.54, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(cyclobutylamino)ethoxy]ethoxy]ethoxy]ethyl]-N-(3-fluorophenyl)-7-methoxy-4H-indeno[2,1-d]pyrazol-3-amine is sourced from PubChem (CID 163908904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).