3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole

C26H28F2N4O2S — CID 11569575

IUPAC3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCCOC(F)F)c4)n[nH]c2-3)CC1
InChIInChI=1S/C26H28F2N4O2S/c1-31-6-8-32(9-7-31)16-18-4-5-22-19(13-18)15-23-24(29-30-25(22)23)20-14-21(35-17-20)3-2-10-33-11-12-34-26(27)28/h4-5,13-14,17,26H,6-12,15-16H2,1H3,(H,29,30)
InChIKeyMHOOSKDVAUPJMS-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.06
Rot. Bonds8

About 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole

3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole (PubChem CID 11569575) has the molecular formula C26H28F2N4O2S and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole.

Molecular Properties

Compound Name3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
PubChem CID11569575
Molecular FormulaC26H28F2N4O2S
Molecular Weight498.60 g/mol
Exact Mass498.19
IUPAC Name3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCCOC(F)F)c4)n[nH]c2-3)CC1
InChIInChI=1S/C26H28F2N4O2S/c1-31-6-8-32(9-7-31)16-18-4-5-22-19(13-18)15-23-24(29-30-25(22)23)20-14-21(35-17-20)3-2-10-33-11-12-34-26(27)28/h4-5,13-14,17,26H,6-12,15-16H2,1H3,(H,29,30)
InChIKeyMHOOSKDVAUPJMS-UHFFFAOYSA-N
XLogP4.06
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The IUPAC name of 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole (CID 11569575) is 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole.
What is the SMILES notation for 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The canonical SMILES for 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole is CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOCCOC(F)F)c4)n[nH]c2-3)CC1.
What is the InChIKey of 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The InChIKey is MHOOSKDVAUPJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2S/c1-31-6-8-32(9-7-31)16-18-4-5-22-19(13-18)15-23-24(29-30-25(22)23)20-14-21(35-17-20)3-2-10-33-11-12-34-26(27)28/h4-5,13-14,17,26H,6-12,15-16H2,1H3,(H,29,30).
What are the key properties of 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole has a molecular weight of 498.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[2-(difluoromethoxy)ethoxy]prop-1-ynyl]thiophen-3-yl]-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole is sourced from PubChem (CID 11569575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).