2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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

C35H42Cl2N6O4 — CID 25025371

IUPAC2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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(CNCC(C)(C)O)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C35H42Cl2N6O4/c1-23-21-47-16-15-41(23)12-4-13-43-31-11-14-42(34(45)33(38)44)20-28(31)32(40-43)26-8-10-29(36)25(18-26)7-5-24-6-9-30(37)27(17-24)19-39-22-35(2,3)46/h6,8-10,17-18,23,39,46H,4,11-16,19-22H2,1-3H3,(H2,38,44)/t23-/m0/s1
InChIKeyFYQGPVSIECCAKZ-QHCPKHFHSA-N
MW681.67 g/mol
LogP3.60
Rot. Bonds9

About 2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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-[[(2-hydroxy-2-methylpropyl)amino]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 25025371) has the molecular formula C35H42Cl2N6O4 and a molecular weight of 681.67 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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-[[(2-hydroxy-2-methylpropyl)amino]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 CID25025371
Molecular FormulaC35H42Cl2N6O4
Molecular Weight681.67 g/mol
Exact Mass680.26
IUPAC Name2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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(CNCC(C)(C)O)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C35H42Cl2N6O4/c1-23-21-47-16-15-41(23)12-4-13-43-31-11-14-42(34(45)33(38)44)20-28(31)32(40-43)26-8-10-29(36)25(18-26)7-5-24-6-9-30(37)27(17-24)19-39-22-35(2,3)46/h6,8-10,17-18,23,39,46H,4,11-16,19-22H2,1-3H3,(H2,38,44)/t23-/m0/s1
InChIKeyFYQGPVSIECCAKZ-QHCPKHFHSA-N
XLogP3.60
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.67
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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-[[(2-hydroxy-2-methylpropyl)amino]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 25025371) is 2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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-[[(2-hydroxy-2-methylpropyl)amino]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-[[(2-hydroxy-2-methylpropyl)amino]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(CNCC(C)(C)O)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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 FYQGPVSIECCAKZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H42Cl2N6O4/c1-23-21-47-16-15-41(23)12-4-13-43-31-11-14-42(34(45)33(38)44)20-28(31)32(40-43)26-8-10-29(36)25(18-26)7-5-24-6-9-30(37)27(17-24)19-39-22-35(2,3)46/h6,8-10,17-18,23,39,46H,4,11-16,19-22H2,1-3H3,(H2,38,44)/t23-/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-[2-[4-chloro-3-[[(2-hydroxy-2-methylpropyl)amino]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-[[(2-hydroxy-2-methylpropyl)amino]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 681.67 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 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-[[(2-hydroxy-2-methylpropyl)amino]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 25025371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).