2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide

C36H44Cl2N6O4S — CID 69098859

IUPAC2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C36H44Cl2N6O4S/c1-49(46,47)43-18-12-34-31(26-43)35(40-44(34)17-5-16-41-14-3-2-4-15-41)29-9-11-32(37)28(25-29)8-6-27-7-10-33(38)30(24-27)36(45)39-13-19-42-20-22-48-23-21-42/h7,9-11,24-25H,2-5,12-23,26H2,1H3,(H,39,45)
InChIKeyOSUTYZLKUKZKEY-UHFFFAOYSA-N
MW727.76 g/mol
LogP4.51
Rot. Bonds10

About 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide

2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 69098859) has the molecular formula C36H44Cl2N6O4S and a molecular weight of 727.76 g/mol. Its IUPAC name is 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID69098859
Molecular FormulaC36H44Cl2N6O4S
Molecular Weight727.76 g/mol
Exact Mass726.25
IUPAC Name2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C36H44Cl2N6O4S/c1-49(46,47)43-18-12-34-31(26-43)35(40-44(34)17-5-16-41-14-3-2-4-15-41)29-9-11-32(37)28(25-29)8-6-27-7-10-33(38)30(24-27)36(45)39-13-19-42-20-22-48-23-21-42/h7,9-11,24-25H,2-5,12-23,26H2,1H3,(H,39,45)
InChIKeyOSUTYZLKUKZKEY-UHFFFAOYSA-N
XLogP4.51
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 69098859) is 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCCN5CCOCC5)c4)c3)nn2CCCN2CCCCC2)C1.
What is the InChIKey of 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is OSUTYZLKUKZKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N6O4S/c1-49(46,47)43-18-12-34-31(26-43)35(40-44(34)17-5-16-41-14-3-2-4-15-41)29-9-11-32(37)28(25-29)8-6-27-7-10-33(38)30(24-27)36(45)39-13-19-42-20-22-48-23-21-42/h7,9-11,24-25H,2-5,12-23,26H2,1H3,(H,39,45).
What are the key properties of 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide?
2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 727.76 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 69098859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).