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]pyrrolidin-2-one

C41H46Cl2N6O3S — CID 69324266

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]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C41H46Cl2N6O3S/c1-53(51,52)47-25-19-39-37(29-47)41(45-49(39)22-3-20-46-23-17-36(18-24-46)48-21-2-4-40(48)50)34-13-16-38(43)33(26-34)12-9-30-5-7-31(8-6-30)27-44-28-32-10-14-35(42)15-11-32/h5-8,10-11,13-16,26,36,44H,2-4,17-25,27-29H2,1H3
InChIKeyKEKLJAFPSKIIFI-UHFFFAOYSA-N
MW773.83 g/mol
LogP6.34
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]pyrrolidin-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]pyrrolidin-2-one (PubChem CID 69324266) has the molecular formula C41H46Cl2N6O3S and a molecular weight of 773.83 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]pyrrolidin-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]pyrrolidin-2-one
PubChem CID69324266
Molecular FormulaC41H46Cl2N6O3S
Molecular Weight773.83 g/mol
Exact Mass772.27
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]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C41H46Cl2N6O3S/c1-53(51,52)47-25-19-39-37(29-47)41(45-49(39)22-3-20-46-23-17-36(18-24-46)48-21-2-4-40(48)50)34-13-16-38(43)33(26-34)12-9-30-5-7-31(8-6-30)27-44-28-32-10-14-35(42)15-11-32/h5-8,10-11,13-16,26,36,44H,2-4,17-25,27-29H2,1H3
InChIKeyKEKLJAFPSKIIFI-UHFFFAOYSA-N
XLogP6.34
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.83
LogP ≤ 56.34
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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-2-one (CID 69324266) 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]pyrrolidin-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]pyrrolidin-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]pyrrolidin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(N3CCCC3=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]pyrrolidin-2-one?
The InChIKey is KEKLJAFPSKIIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Cl2N6O3S/c1-53(51,52)47-25-19-39-37(29-47)41(45-49(39)22-3-20-46-23-17-36(18-24-46)48-21-2-4-40(48)50)34-13-16-38(43)33(26-34)12-9-30-5-7-31(8-6-30)27-44-28-32-10-14-35(42)15-11-32/h5-8,10-11,13-16,26,36,44H,2-4,17-25,27-29H2,1H3.
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]pyrrolidin-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]pyrrolidin-2-one has a molecular weight of 773.83 g/mol, XLogP of 6.34, 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]pyrrolidin-2-one is sourced from PubChem (CID 69324266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).