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

C37H40Cl2N6O2 — CID 71717327

IUPAC3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2
InChIInChI=1S/C37H40Cl2N6O2/c1-26-25-47-20-19-43(26)16-2-17-45-35-15-18-44(37(40)46)24-33(35)36(42-45)31-11-14-34(39)30(21-31)10-7-27-3-5-28(6-4-27)22-41-23-29-8-12-32(38)13-9-29/h3-6,8-9,11-14,21,26,41H,2,15-20,22-25H2,1H3,(H2,40,46)/t26-/m1/s1
InChIKeyGOWDSSOIXLHAHJ-AREMUKBSSA-N
MW671.67 g/mol
LogP6.09
Rot. Bonds9

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

3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 71717327) has the molecular formula C37H40Cl2N6O2 and a molecular weight of 671.67 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID71717327
Molecular FormulaC37H40Cl2N6O2
Molecular Weight671.67 g/mol
Exact Mass670.26
IUPAC Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2
InChIInChI=1S/C37H40Cl2N6O2/c1-26-25-47-20-19-43(26)16-2-17-45-35-15-18-44(37(40)46)24-33(35)36(42-45)31-11-14-34(39)30(21-31)10-7-27-3-5-28(6-4-27)22-41-23-29-8-12-32(38)13-9-29/h3-6,8-9,11-14,21,26,41H,2,15-20,22-25H2,1H3,(H2,40,46)/t26-/m1/s1
InChIKeyGOWDSSOIXLHAHJ-AREMUKBSSA-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'}

Analyze 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 71717327) is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is C[C@@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccc(Cl)cc4)cc3)c2)c2c1CCN(C(N)=O)C2.
What is the InChIKey of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is GOWDSSOIXLHAHJ-AREMUKBSSA-N. The full InChI is InChI=1S/C37H40Cl2N6O2/c1-26-25-47-20-19-43(26)16-2-17-45-35-15-18-44(37(40)46)24-33(35)36(42-45)31-11-14-34(39)30(21-31)10-7-27-3-5-28(6-4-27)22-41-23-29-8-12-32(38)13-9-29/h3-6,8-9,11-14,21,26,41H,2,15-20,22-25H2,1H3,(H2,40,46)/t26-/m1/s1.
What are the key properties of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-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-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3R)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 71717327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).