1-[1-[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]piperidin-4-yl]piperidin-2-one

C42H48Cl2N6O3S — CID 69321970

IUPAC1-[1-[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]piperidin-4-yl]piperidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(N3CCCCC3=O)CC2)C1
InChIInChI=1S/C42H48Cl2N6O3S/c1-54(52,53)48-26-20-40-38(30-48)42(46-50(40)23-4-21-47-24-18-37(19-25-47)49-22-3-2-5-41(49)51)35-14-17-39(44)34(27-35)13-10-31-6-8-32(9-7-31)28-45-29-33-11-15-36(43)16-12-33/h6-9,11-12,14-17,27,37,45H,2-5,18-26,28-30H2,1H3
InChIKeyYFPGMLUAMMWWLY-UHFFFAOYSA-N
MW787.86 g/mol
LogP6.73
Rot. Bonds11

About 1-[1-[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]piperidin-4-yl]piperidin-2-one

1-[1-[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]piperidin-4-yl]piperidin-2-one (PubChem CID 69321970) has the molecular formula C42H48Cl2N6O3S and a molecular weight of 787.86 g/mol. Its IUPAC name is 1-[1-[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]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[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]piperidin-4-yl]piperidin-2-one
PubChem CID69321970
Molecular FormulaC42H48Cl2N6O3S
Molecular Weight787.86 g/mol
Exact Mass786.29
IUPAC Name1-[1-[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]piperidin-4-yl]piperidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(N3CCCCC3=O)CC2)C1
InChIInChI=1S/C42H48Cl2N6O3S/c1-54(52,53)48-26-20-40-38(30-48)42(46-50(40)23-4-21-47-24-18-37(19-25-47)49-22-3-2-5-41(49)51)35-14-17-39(44)34(27-35)13-10-31-6-8-32(9-7-31)28-45-29-33-11-15-36(43)16-12-33/h6-9,11-12,14-17,27,37,45H,2-5,18-26,28-30H2,1H3
InChIKeyYFPGMLUAMMWWLY-UHFFFAOYSA-N
XLogP6.73
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.86
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[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]piperidin-4-yl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[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]piperidin-4-yl]piperidin-2-one?
The IUPAC name of 1-[1-[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]piperidin-4-yl]piperidin-2-one (CID 69321970) is 1-[1-[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]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[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]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[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]piperidin-4-yl]piperidin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(N3CCCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[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]piperidin-4-yl]piperidin-2-one?
The InChIKey is YFPGMLUAMMWWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Cl2N6O3S/c1-54(52,53)48-26-20-40-38(30-48)42(46-50(40)23-4-21-47-24-18-37(19-25-47)49-22-3-2-5-41(49)51)35-14-17-39(44)34(27-35)13-10-31-6-8-32(9-7-31)28-45-29-33-11-15-36(43)16-12-33/h6-9,11-12,14-17,27,37,45H,2-5,18-26,28-30H2,1H3.
What are the key properties of 1-[1-[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]piperidin-4-yl]piperidin-2-one?
1-[1-[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]piperidin-4-yl]piperidin-2-one has a molecular weight of 787.86 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[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]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 69321970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).