2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C38H40Cl2N6O4 — CID 25026163

IUPAC2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1C[C@@H](O)Cn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C38H40Cl2N6O4/c1-25-24-50-17-16-44(25)21-32(47)22-46-35-14-15-45(38(49)37(41)48)23-33(35)36(43-46)30-10-13-34(40)29(18-30)9-6-26-2-4-27(5-3-26)19-42-20-28-7-11-31(39)12-8-28/h2-5,7-8,10-13,18,25,32,42,47H,14-17,19-24H2,1H3,(H2,41,48)/t25-,32+/m0/s1
InChIKeyHJOGCONPUUUCFT-ZOYWYXQUSA-N
MW715.68 g/mol
LogP4.00
Rot. Bonds9

About 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 25026163) has the molecular formula C38H40Cl2N6O4 and a molecular weight of 715.68 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID25026163
Molecular FormulaC38H40Cl2N6O4
Molecular Weight715.68 g/mol
Exact Mass714.25
IUPAC Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1C[C@@H](O)Cn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C38H40Cl2N6O4/c1-25-24-50-17-16-44(25)21-32(47)22-46-35-14-15-45(38(49)37(41)48)23-33(35)36(43-46)30-10-13-34(40)29(18-30)9-6-26-2-4-27(5-3-26)19-42-20-28-7-11-31(39)12-8-28/h2-5,7-8,10-13,18,25,32,42,47H,14-17,19-24H2,1H3,(H2,41,48)/t25-,32+/m0/s1
InChIKeyHJOGCONPUUUCFT-ZOYWYXQUSA-N
XLogP4.00
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.68
LogP ≤ 54.00
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-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 25026163) is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-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-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is C[C@H]1COCCN1C[C@@H](O)Cn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is HJOGCONPUUUCFT-ZOYWYXQUSA-N. The full InChI is InChI=1S/C38H40Cl2N6O4/c1-25-24-50-17-16-44(25)21-32(47)22-46-35-14-15-45(38(49)37(41)48)23-33(35)36(43-46)30-10-13-34(40)29(18-30)9-6-26-2-4-27(5-3-26)19-42-20-28-7-11-31(39)12-8-28/h2-5,7-8,10-13,18,25,32,42,47H,14-17,19-24H2,1H3,(H2,41,48)/t25-,32+/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 715.68 g/mol, XLogP of 4.00, 9 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-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 25026163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).