[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone

C43H44Cl2N6O3S — CID 69099402

IUPAC[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C43H44Cl2N6O3S/c1-55(53,54)50-23-20-41-39(31-50)42(47-51(41)22-5-21-48-24-26-49(27-25-48)43(52)35-6-3-2-4-7-35)37-16-19-40(45)36(28-37)15-12-32-8-10-33(11-9-32)29-46-30-34-13-17-38(44)18-14-34/h2-4,6-11,13-14,16-19,28,46H,5,20-27,29-31H2,1H3
InChIKeyOIQIPLJFJMMFCS-UHFFFAOYSA-N
MW795.84 g/mol
LogP6.71
Rot. Bonds11

About [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone

[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone (PubChem CID 69099402) has the molecular formula C43H44Cl2N6O3S and a molecular weight of 795.84 g/mol. Its IUPAC name is [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone
PubChem CID69099402
Molecular FormulaC43H44Cl2N6O3S
Molecular Weight795.84 g/mol
Exact Mass794.26
IUPAC Name[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C43H44Cl2N6O3S/c1-55(53,54)50-23-20-41-39(31-50)42(47-51(41)22-5-21-48-24-26-49(27-25-48)43(52)35-6-3-2-4-7-35)37-16-19-40(45)36(28-37)15-12-32-8-10-33(11-9-32)29-46-30-34-13-17-38(44)18-14-34/h2-4,6-11,13-14,16-19,28,46H,5,20-27,29-31H2,1H3
InChIKeyOIQIPLJFJMMFCS-UHFFFAOYSA-N
XLogP6.71
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.84
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone (CID 69099402) is [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(C(=O)c3ccccc3)CC2)C1.
What is the InChIKey of [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is OIQIPLJFJMMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2N6O3S/c1-55(53,54)50-23-20-41-39(31-50)42(47-51(41)22-5-21-48-24-26-49(27-25-48)43(52)35-6-3-2-4-7-35)37-16-19-40(45)36(28-37)15-12-32-8-10-33(11-9-32)29-46-30-34-13-17-38(44)18-14-34/h2-4,6-11,13-14,16-19,28,46H,5,20-27,29-31H2,1H3.
What are the key properties of [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone?
[4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 795.84 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 69099402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).