2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C36H42Cl2N6O2 — CID 25025970

IUPAC2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(CNC5CCCC5)c4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C36H42Cl2N6O2/c37-31-14-12-27(22-26(31)11-9-25-10-13-32(38)28(21-25)23-40-29-7-2-3-8-29)34-30-24-43(36(46)35(39)45)20-15-33(30)44(41-34)19-6-18-42-16-4-1-5-17-42/h10,12-14,21-22,29,40H,1-8,15-20,23-24H2,(H2,39,45)
InChIKeyIIYTYXUAFBZKCA-UHFFFAOYSA-N
MW661.68 g/mol
LogP5.53
Rot. Bonds8

About 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 25025970) has the molecular formula C36H42Cl2N6O2 and a molecular weight of 661.68 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID25025970
Molecular FormulaC36H42Cl2N6O2
Molecular Weight661.68 g/mol
Exact Mass660.27
IUPAC Name2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(CNC5CCCC5)c4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C36H42Cl2N6O2/c37-31-14-12-27(22-26(31)11-9-25-10-13-32(38)28(21-25)23-40-29-7-2-3-8-29)34-30-24-43(36(46)35(39)45)20-15-33(30)44(41-34)19-6-18-42-16-4-1-5-17-42/h10,12-14,21-22,29,40H,1-8,15-20,23-24H2,(H2,39,45)
InChIKeyIIYTYXUAFBZKCA-UHFFFAOYSA-N
XLogP5.53
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide 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 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 25025970) is 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(CNC5CCCC5)c4)c3)nn2CCCN2CCCCC2)C1.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is IIYTYXUAFBZKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N6O2/c37-31-14-12-27(22-26(31)11-9-25-10-13-32(38)28(21-25)23-40-29-7-2-3-8-29)34-30-24-43(36(46)35(39)45)20-15-33(30)44(41-34)19-6-18-42-16-4-1-5-17-42/h10,12-14,21-22,29,40H,1-8,15-20,23-24H2,(H2,39,45).
What are the key properties of 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 661.68 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[2-[4-chloro-3-[(cyclopentylamino)methyl]phenyl]ethynyl]phenyl]-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 25025970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).