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

C39H39Cl2F3N6O2 — CID 69099137

IUPAC2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C39H39Cl2F3N6O2/c40-32-11-7-28(8-12-32)24-46-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-34(29)41)36-33-25-49(38(52)37(45)51)21-16-35(33)50(47-36)18-1-17-48-19-14-31(15-20-48)39(42,43)44/h2-5,7-8,10-13,22,31,46H,1,14-21,23-25H2,(H2,45,51)
InChIKeyXZOFNKRNWIKWEF-UHFFFAOYSA-N
MW751.68 g/mol
LogP6.58
Rot. Bonds9

About 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-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-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 69099137) has the molecular formula C39H39Cl2F3N6O2 and a molecular weight of 751.68 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-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-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID69099137
Molecular FormulaC39H39Cl2F3N6O2
Molecular Weight751.68 g/mol
Exact Mass750.25
IUPAC Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C39H39Cl2F3N6O2/c40-32-11-7-28(8-12-32)24-46-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-34(29)41)36-33-25-49(38(52)37(45)51)21-16-35(33)50(47-36)18-1-17-48-19-14-31(15-20-48)39(42,43)44/h2-5,7-8,10-13,22,31,46H,1,14-21,23-25H2,(H2,45,51)
InChIKeyXZOFNKRNWIKWEF-UHFFFAOYSA-N
XLogP6.58
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.68
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[4-(trifluoromethyl)piperidin-1-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-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 69099137) is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-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-[3-[4-(trifluoromethyl)piperidin-1-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-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is XZOFNKRNWIKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2F3N6O2/c40-32-11-7-28(8-12-32)24-46-23-27-4-2-26(3-5-27)6-9-29-22-30(10-13-34(29)41)36-33-25-49(38(52)37(45)51)21-16-35(33)50(47-36)18-1-17-48-19-14-31(15-20-48)39(42,43)44/h2-5,7-8,10-13,22,31,46H,1,14-21,23-25H2,(H2,45,51).
What are the key properties of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[4-(trifluoromethyl)piperidin-1-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-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 751.68 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 69099137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).