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

C38H40Cl2N6O3 — CID 59780645

IUPAC2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CNCc4ccccc4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1
InChIKeyCIONECARUUEYBQ-SANMLTNESA-N
MW699.68 g/mol
LogP5.03
Rot. Bonds9

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

2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 59780645) has the molecular formula C38H40Cl2N6O3 and a molecular weight of 699.68 g/mol. Its IUPAC name is 2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[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-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID59780645
Molecular FormulaC38H40Cl2N6O3
Molecular Weight699.68 g/mol
Exact Mass698.25
IUPAC Name2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CNCc4ccccc4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1
InChIKeyCIONECARUUEYBQ-SANMLTNESA-N
XLogP5.03
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[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-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 59780645) is 2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[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-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[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-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CNCc4ccccc4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is CIONECARUUEYBQ-SANMLTNESA-N. The full InChI is InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1.
What are the key properties of 2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[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 699.68 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[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 59780645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).