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

C37H40Cl2N6O2 — CID 69330127

IUPAC3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCC1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CNCc4ccccc4)c3)c2)c2c1CCN(C(N)=O)C2
InChIInChI=1S/C37H40Cl2N6O2/c1-26-25-47-19-18-43(26)15-5-16-45-35-14-17-44(37(40)46)24-32(35)36(42-45)30-11-13-33(38)29(21-30)10-8-27-9-12-34(39)31(20-27)23-41-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,41H,5,14-19,22-25H2,1H3,(H2,40,46)
InChIKeyKMQCHUUTNDRZKJ-UHFFFAOYSA-N
MW671.67 g/mol
LogP6.09
Rot. Bonds9

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

3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69330127) has the molecular formula C37H40Cl2N6O2 and a molecular weight of 671.67 g/mol. Its IUPAC name is 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID69330127
Molecular FormulaC37H40Cl2N6O2
Molecular Weight671.67 g/mol
Exact Mass670.26
IUPAC Name3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCC1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CNCc4ccccc4)c3)c2)c2c1CCN(C(N)=O)C2
InChIInChI=1S/C37H40Cl2N6O2/c1-26-25-47-19-18-43(26)15-5-16-45-35-14-17-44(37(40)46)24-32(35)36(42-45)30-11-13-33(38)29(21-30)10-8-27-9-12-34(39)31(20-27)23-41-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,41H,5,14-19,22-25H2,1H3,(H2,40,46)
InChIKeyKMQCHUUTNDRZKJ-UHFFFAOYSA-N
XLogP6.09
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69330127) is 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CC1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(CNCc4ccccc4)c3)c2)c2c1CCN(C(N)=O)C2.
What is the InChIKey of 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is KMQCHUUTNDRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O2/c1-26-25-47-19-18-43(26)15-5-16-45-35-14-17-44(37(40)46)24-32(35)36(42-45)30-11-13-33(38)29(21-30)10-8-27-9-12-34(39)31(20-27)23-41-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,41H,5,14-19,22-25H2,1H3,(H2,40,46).
What are the key properties of 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 671.67 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[(benzylamino)methyl]-4-chlorophenyl]ethynyl]-4-chlorophenyl]-1-[3-(3-methylmorpholin-4-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69330127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).