5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine

C24H25F2N8O2+ — CID 123860796

IUPAC5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine
SMILESCc1cc2c(F)c(Oc3cc(Nc4cc(-c5ccco5)[nH]n4)[n+](N4CCN(C)CC4)[nH]3)c(F)cc2[nH]1
InChIInChI=1S/C24H24F2N8O2/c1-14-10-15-17(27-14)11-16(25)24(23(15)26)36-22-13-21(34(31-22)33-7-5-32(2)6-8-33)28-20-12-18(29-30-20)19-4-3-9-35-19/h3-4,9-13,27H,5-8H2,1-2H3,(H2,28,29,30,31)/p+1
InChIKeyOWQDNPFWAINGSS-UHFFFAOYSA-O
MW495.51 g/mol
LogP3.77
Rot. Bonds6

About 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine

5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine (PubChem CID 123860796) has the molecular formula C24H25F2N8O2+ and a molecular weight of 495.51 g/mol. Its IUPAC name is 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine
PubChem CID123860796
Molecular FormulaC24H25F2N8O2+
Molecular Weight495.51 g/mol
Exact Mass495.21
IUPAC Name5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine
SMILESCc1cc2c(F)c(Oc3cc(Nc4cc(-c5ccco5)[nH]n4)[n+](N4CCN(C)CC4)[nH]3)c(F)cc2[nH]1
InChIInChI=1S/C24H24F2N8O2/c1-14-10-15-17(27-14)11-16(25)24(23(15)26)36-22-13-21(34(31-22)33-7-5-32(2)6-8-33)28-20-12-18(29-30-20)19-4-3-9-35-19/h3-4,9-13,27H,5-8H2,1-2H3,(H2,28,29,30,31)/p+1
InChIKeyOWQDNPFWAINGSS-UHFFFAOYSA-O
XLogP3.77
TPSA105.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine?
The IUPAC name of 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine (CID 123860796) is 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine.
What is the SMILES notation for 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine?
The canonical SMILES for 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine is Cc1cc2c(F)c(Oc3cc(Nc4cc(-c5ccco5)[nH]n4)[n+](N4CCN(C)CC4)[nH]3)c(F)cc2[nH]1.
What is the InChIKey of 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine?
The InChIKey is OWQDNPFWAINGSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F2N8O2/c1-14-10-15-17(27-14)11-16(25)24(23(15)26)36-22-13-21(34(31-22)33-7-5-32(2)6-8-33)28-20-12-18(29-30-20)19-4-3-9-35-19/h3-4,9-13,27H,5-8H2,1-2H3,(H2,28,29,30,31)/p+1.
What are the key properties of 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine?
5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine has a molecular weight of 495.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)-1H-pyrazol-2-ium-3-amine is sourced from PubChem (CID 123860796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).