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

C38H41Cl2N5O2 — CID 69099285

IUPAC1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOC[C@@H]2C)C1
InChIInChI=1S/C38H41Cl2N5O2/c1-27-26-47-21-20-43(27)17-3-18-45-37-16-19-44(28(2)46)25-35(37)38(42-45)33-12-15-36(40)32(22-33)11-8-29-4-6-30(7-5-29)23-41-24-31-9-13-34(39)14-10-31/h4-7,9-10,12-15,22,27,41H,3,16-21,23-26H2,1-2H3/t27-/m0/s1
InChIKeyFXLWPSPVPXLJTK-MHZLTWQESA-N
MW670.69 g/mol
LogP6.56
Rot. Bonds9

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

1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 69099285) has the molecular formula C38H41Cl2N5O2 and a molecular weight of 670.69 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID69099285
Molecular FormulaC38H41Cl2N5O2
Molecular Weight670.69 g/mol
Exact Mass669.26
IUPAC Name1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOC[C@@H]2C)C1
InChIInChI=1S/C38H41Cl2N5O2/c1-27-26-47-21-20-43(27)17-3-18-45-37-16-19-44(28(2)46)25-35(37)38(42-45)33-12-15-36(40)32(22-33)11-8-29-4-6-30(7-5-29)23-41-24-31-9-13-34(39)14-10-31/h4-7,9-10,12-15,22,27,41H,3,16-21,23-26H2,1-2H3/t27-/m0/s1
InChIKeyFXLWPSPVPXLJTK-MHZLTWQESA-N
XLogP6.56
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 69099285) is 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOC[C@@H]2C)C1.
What is the InChIKey of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is FXLWPSPVPXLJTK-MHZLTWQESA-N. The full InChI is InChI=1S/C38H41Cl2N5O2/c1-27-26-47-21-20-43(27)17-3-18-45-37-16-19-44(28(2)46)25-35(37)38(42-45)33-12-15-36(40)32(22-33)11-8-29-4-6-30(7-5-29)23-41-24-31-9-13-34(39)14-10-31/h4-7,9-10,12-15,22,27,41H,3,16-21,23-26H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 670.69 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 69099285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).