4-[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

C36H45ClN6O4S — CID 25025569

IUPAC4-[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(C(=O)NCCN5CCOCC5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C36H45ClN6O4S/c1-48(45,46)42-20-14-34-32(27-42)35(39-43(34)19-5-18-40-16-3-2-4-17-40)31-12-13-33(37)30(26-31)11-8-28-6-9-29(10-7-28)36(44)38-15-21-41-22-24-47-25-23-41/h6-7,9-10,12-13,26H,2-5,14-25,27H2,1H3,(H,38,44)
InChIKeyKYUNIHVSHIEDHH-UHFFFAOYSA-N
MW693.31 g/mol
LogP3.86
Rot. Bonds10

About 4-[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

4-[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 25025569) has the molecular formula C36H45ClN6O4S and a molecular weight of 693.31 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID25025569
Molecular FormulaC36H45ClN6O4S
Molecular Weight693.31 g/mol
Exact Mass692.29
IUPAC Name4-[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(C(=O)NCCN5CCOCC5)cc4)c3)nn2CCCN2CCCCC2)C1
InChIInChI=1S/C36H45ClN6O4S/c1-48(45,46)42-20-14-34-32(27-42)35(39-43(34)19-5-18-40-16-3-2-4-17-40)31-12-13-33(37)30(26-31)11-8-28-6-9-29(10-7-28)36(44)38-15-21-41-22-24-47-25-23-41/h6-7,9-10,12-13,26H,2-5,14-25,27H2,1H3,(H,38,44)
InChIKeyKYUNIHVSHIEDHH-UHFFFAOYSA-N
XLogP3.86
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[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 25025569) is 4-[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 4-[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 4-[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(C(=O)NCCN5CCOCC5)cc4)c3)nn2CCCN2CCCCC2)C1.
What is the InChIKey of 4-[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 KYUNIHVSHIEDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN6O4S/c1-48(45,46)42-20-14-34-32(27-42)35(39-43(34)19-5-18-40-16-3-2-4-17-40)31-12-13-33(37)30(26-31)11-8-28-6-9-29(10-7-28)36(44)38-15-21-41-22-24-47-25-23-41/h6-7,9-10,12-13,26H,2-5,14-25,27H2,1H3,(H,38,44).
What are the key properties of 4-[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?
4-[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 693.31 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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 25025569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).