1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C35H49FN8O — CID 70968864

IUPAC1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(CF)cc3)nn2CC(CN2CCN(c3ccccc3C)CC2)NCCN2CCNCC2)C1
InChIInChI=1S/C35H49FN8O/c1-27-5-3-4-6-33(27)42-21-19-41(20-22-42)24-31(38-14-18-40-16-12-37-13-17-40)25-44-34-11-15-43(28(2)45)26-32(34)35(39-44)30-9-7-29(23-36)8-10-30/h3-10,31,37-38H,11-26H2,1-2H3
InChIKeyDDZZDIRGYLVGCE-UHFFFAOYSA-N
MW616.83 g/mol
LogP2.92
Rot. Bonds11

About 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 70968864) has the molecular formula C35H49FN8O and a molecular weight of 616.83 g/mol. Its IUPAC name is 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID70968864
Molecular FormulaC35H49FN8O
Molecular Weight616.83 g/mol
Exact Mass616.40
IUPAC Name1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(CF)cc3)nn2CC(CN2CCN(c3ccccc3C)CC2)NCCN2CCNCC2)C1
InChIInChI=1S/C35H49FN8O/c1-27-5-3-4-6-33(27)42-21-19-41(20-22-42)24-31(38-14-18-40-16-12-37-13-17-40)25-44-34-11-15-43(28(2)45)26-32(34)35(39-44)30-9-7-29(23-36)8-10-30/h3-10,31,37-38H,11-26H2,1-2H3
InChIKeyDDZZDIRGYLVGCE-UHFFFAOYSA-N
XLogP2.92
TPSA71.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.83
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 70968864) is 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(CF)cc3)nn2CC(CN2CCN(c3ccccc3C)CC2)NCCN2CCNCC2)C1.
What is the InChIKey of 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is DDZZDIRGYLVGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN8O/c1-27-5-3-4-6-33(27)42-21-19-41(20-22-42)24-31(38-14-18-40-16-12-37-13-17-40)25-44-34-11-15-43(28(2)45)26-32(34)35(39-44)30-9-7-29(23-36)8-10-30/h3-10,31,37-38H,11-26H2,1-2H3.
What are the key properties of 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 616.83 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(fluoromethyl)phenyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 70968864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).