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

C35H47F3N8O — CID 10168473

IUPAC1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(CN2CCN(c3ccccc3C)CC2)NCCN2CCNCC2)C1
InChIInChI=1S/C35H47F3N8O/c1-26-5-3-4-6-32(26)44-21-19-43(20-22-44)23-30(40-14-18-42-16-12-39-13-17-42)24-46-33-11-15-45(27(2)47)25-31(33)34(41-46)28-7-9-29(10-8-28)35(36,37)38/h3-10,30,39-40H,11-25H2,1-2H3
InChIKeyRUPGMRRFSUBSOC-UHFFFAOYSA-N
MW652.81 g/mol
LogP3.47
Rot. Bonds10

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

1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10168473) has the molecular formula C35H47F3N8O and a molecular weight of 652.81 g/mol. Its IUPAC name is 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID10168473
Molecular FormulaC35H47F3N8O
Molecular Weight652.81 g/mol
Exact Mass652.38
IUPAC Name1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(CN2CCN(c3ccccc3C)CC2)NCCN2CCNCC2)C1
InChIInChI=1S/C35H47F3N8O/c1-26-5-3-4-6-32(26)44-21-19-43(20-22-44)23-30(40-14-18-42-16-12-39-13-17-42)24-46-33-11-15-45(27(2)47)25-31(33)34(41-46)28-7-9-29(10-8-28)35(36,37)38/h3-10,30,39-40H,11-25H2,1-2H3
InChIKeyRUPGMRRFSUBSOC-UHFFFAOYSA-N
XLogP3.47
TPSA71.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-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-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10168473) is 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(CN2CCN(c3ccccc3C)CC2)NCCN2CCNCC2)C1.
What is the InChIKey of 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is RUPGMRRFSUBSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N8O/c1-26-5-3-4-6-32(26)44-21-19-43(20-22-44)23-30(40-14-18-42-16-12-39-13-17-42)24-46-33-11-15-45(27(2)47)25-31(33)34(41-46)28-7-9-29(10-8-28)35(36,37)38/h3-10,30,39-40H,11-25H2,1-2H3.
What are the key properties of 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 652.81 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(2-methylphenyl)piperazin-1-yl]-2-(2-piperazin-1-ylethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10168473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).