N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide

C35H44ClN7O5S2 — CID 59780644

IUPACN-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCCNS(=O)(=O)c4cccc(C#N)c4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H44ClN7O5S2/c1-49(45,46)41-21-14-33-31(25-41)35(39-43(33)18-5-16-40-19-12-29(13-20-40)42-17-4-9-34(42)44)28-10-11-32(36)27(23-28)7-3-15-38-50(47,48)30-8-2-6-26(22-30)24-37/h2,6,8,10-11,22-23,29,38H,3-5,7,9,12-21,25H2,1H3
InChIKeyZFEGUCRBZYEGRM-UHFFFAOYSA-N
MW742.37 g/mol
LogP3.78
Rot. Bonds13

About N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide

N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide (PubChem CID 59780644) has the molecular formula C35H44ClN7O5S2 and a molecular weight of 742.37 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide
PubChem CID59780644
Molecular FormulaC35H44ClN7O5S2
Molecular Weight742.37 g/mol
Exact Mass741.25
IUPAC NameN-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCCNS(=O)(=O)c4cccc(C#N)c4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H44ClN7O5S2/c1-49(45,46)41-21-14-33-31(25-41)35(39-43(33)18-5-16-40-19-12-29(13-20-40)42-17-4-9-34(42)44)28-10-11-32(36)27(23-28)7-3-15-38-50(47,48)30-8-2-6-26(22-30)24-37/h2,6,8,10-11,22-23,29,38H,3-5,7,9,12-21,25H2,1H3
InChIKeyZFEGUCRBZYEGRM-UHFFFAOYSA-N
XLogP3.78
TPSA148.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide (CID 59780644) is N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCCNS(=O)(=O)c4cccc(C#N)c4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide?
The InChIKey is ZFEGUCRBZYEGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN7O5S2/c1-49(45,46)41-21-14-33-31(25-41)35(39-43(33)18-5-16-40-19-12-29(13-20-40)42-17-4-9-34(42)44)28-10-11-32(36)27(23-28)7-3-15-38-50(47,48)30-8-2-6-26(22-30)24-37/h2,6,8,10-11,22-23,29,38H,3-5,7,9,12-21,25H2,1H3.
What are the key properties of N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide?
N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide has a molecular weight of 742.37 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 59780644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).