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

C35H39Cl2N7O3 — CID 71081982

IUPAC2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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(-c3ccc(Cl)c(CNCc4ccccn4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C35H39Cl2N7O3/c1-23-22-47-16-15-42(23)12-4-13-44-32-10-14-43(35(46)34(38)45)21-29(32)33(41-44)25-7-9-31(37)28(18-25)24-6-8-30(36)26(17-24)19-39-20-27-5-2-3-11-40-27/h2-3,5-9,11,17-18,23,39H,4,10,12-16,19-22H2,1H3,(H2,38,45)/t23-/m0/s1
InChIKeyIDOXQXUBJNGWBT-QHCPKHFHSA-N
MW676.65 g/mol
LogP4.69
Rot. Bonds10

About 2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 71081982) has the molecular formula C35H39Cl2N7O3 and a molecular weight of 676.65 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID71081982
Molecular FormulaC35H39Cl2N7O3
Molecular Weight676.65 g/mol
Exact Mass675.25
IUPAC Name2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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(-c3ccc(Cl)c(CNCc4ccccn4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C35H39Cl2N7O3/c1-23-22-47-16-15-42(23)12-4-13-44-32-10-14-43(35(46)34(38)45)21-29(32)33(41-44)25-7-9-31(37)28(18-25)24-6-8-30(36)26(17-24)19-39-20-27-5-2-3-11-40-27/h2-3,5-9,11,17-18,23,39H,4,10,12-16,19-22H2,1H3,(H2,38,45)/t23-/m0/s1
InChIKeyIDOXQXUBJNGWBT-QHCPKHFHSA-N
XLogP4.69
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 71081982) is 2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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(-c3ccc(Cl)c(CNCc4ccccn4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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 IDOXQXUBJNGWBT-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H39Cl2N7O3/c1-23-22-47-16-15-42(23)12-4-13-44-32-10-14-43(35(46)34(38)45)21-29(32)33(41-44)25-7-9-31(37)28(18-25)24-6-8-30(36)26(17-24)19-39-20-27-5-2-3-11-40-27/h2-3,5-9,11,17-18,23,39H,4,10,12-16,19-22H2,1H3,(H2,38,45)/t23-/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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 676.65 g/mol, XLogP of 4.69, 10 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-[4-chloro-3-[(pyridin-2-ylmethylamino)methyl]phenyl]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 71081982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).