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

C37H39Cl2N7O3 — CID 59780587

IUPAC2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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(CNCc4ccccn4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C37H39Cl2N7O3/c1-25-24-49-18-17-44(25)14-4-15-46-34-12-16-45(37(48)36(40)47)23-31(34)35(43-46)28-9-11-32(38)27(20-28)8-6-26-7-10-33(39)29(19-26)21-41-22-30-5-2-3-13-42-30/h2-3,5,7,9-11,13,19-20,25,41H,4,12,14-18,21-24H2,1H3,(H2,40,47)/t25-/m0/s1
InChIKeyJQWGGOQEIGRUMM-VWLOTQADSA-N
MW700.67 g/mol
LogP4.42
Rot. Bonds9

About 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[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-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 59780587) has the molecular formula C37H39Cl2N7O3 and a molecular weight of 700.67 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID59780587
Molecular FormulaC37H39Cl2N7O3
Molecular Weight700.67 g/mol
Exact Mass699.25
IUPAC Name2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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(CNCc4ccccn4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C37H39Cl2N7O3/c1-25-24-49-18-17-44(25)14-4-15-46-34-12-16-45(37(48)36(40)47)23-31(34)35(43-46)28-9-11-32(38)27(20-28)8-6-26-7-10-33(39)29(19-26)21-41-22-30-5-2-3-13-42-30/h2-3,5,7,9-11,13,19-20,25,41H,4,12,14-18,21-24H2,1H3,(H2,40,47)/t25-/m0/s1
InChIKeyJQWGGOQEIGRUMM-VWLOTQADSA-N
XLogP4.42
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.67
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 59780587) is 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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(CNCc4ccccn4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is JQWGGOQEIGRUMM-VWLOTQADSA-N. The full InChI is InChI=1S/C37H39Cl2N7O3/c1-25-24-49-18-17-44(25)14-4-15-46-34-12-16-45(37(48)36(40)47)23-31(34)35(43-46)28-9-11-32(38)27(20-28)8-6-26-7-10-33(39)29(19-26)21-41-22-30-5-2-3-13-42-30/h2-3,5,7,9-11,13,19-20,25,41H,4,12,14-18,21-24H2,1H3,(H2,40,47)/t25-/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-[2-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-1-[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-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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 700.67 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 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-[(pyridin-2-ylmethylamino)methyl]phenyl]ethynyl]phenyl]-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 59780587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).