2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C38H40Cl2N6O3S — CID 69103129

IUPAC2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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(CN[C@@H](CO)c5ccccc5)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C38H40Cl2N6O3S/c39-32-12-10-29(22-28(32)9-7-26-8-11-33(40)30(21-26)23-42-34(25-47)27-5-2-1-3-6-27)36-31-24-45(38(49)37(41)48)16-13-35(31)46(43-36)15-4-14-44-17-19-50-20-18-44/h1-3,5-6,8,10-12,21-22,34,42,47H,4,13-20,23-25H2,(H2,41,48)/t34-/m0/s1
InChIKeyLLKSZYFARPVLBU-UMSFTDKQSA-N
MW731.75 g/mol
LogP4.89
Rot. Bonds10

About 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 69103129) has the molecular formula C38H40Cl2N6O3S and a molecular weight of 731.75 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID69103129
Molecular FormulaC38H40Cl2N6O3S
Molecular Weight731.75 g/mol
Exact Mass730.23
IUPAC Name2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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(CN[C@@H](CO)c5ccccc5)c4)c3)nn2CCCN2CCSCC2)C1
InChIInChI=1S/C38H40Cl2N6O3S/c39-32-12-10-29(22-28(32)9-7-26-8-11-33(40)30(21-26)23-42-34(25-47)27-5-2-1-3-6-27)36-31-24-45(38(49)37(41)48)16-13-35(31)46(43-36)15-4-14-44-17-19-50-20-18-44/h1-3,5-6,8,10-12,21-22,34,42,47H,4,13-20,23-25H2,(H2,41,48)/t34-/m0/s1
InChIKeyLLKSZYFARPVLBU-UMSFTDKQSA-N
XLogP4.89
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.75
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 69103129) is 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-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(CN[C@@H](CO)c5ccccc5)c4)c3)nn2CCCN2CCSCC2)C1.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is LLKSZYFARPVLBU-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H40Cl2N6O3S/c39-32-12-10-29(22-28(32)9-7-26-8-11-33(40)30(21-26)23-42-34(25-47)27-5-2-1-3-6-27)36-31-24-45(38(49)37(41)48)16-13-35(31)46(43-36)15-4-14-44-17-19-50-20-18-44/h1-3,5-6,8,10-12,21-22,34,42,47H,4,13-20,23-25H2,(H2,41,48)/t34-/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 731.75 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[2-[4-chloro-3-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 69103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).