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

C35H40Cl2N6O4 — CID 59780497

About 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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-(pyrrolidin-3-yloxymethyl)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 59780497) has the molecular formula C35H40Cl2N6O4 and a molecular weight of 679.65 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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 Name: 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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: 59780497
• Molecular Formula: C35H40Cl2N6O4
• Molecular Weight: 679.65 g/mol
• Exact Mass: 678.25
• IUPAC Name: 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)phenyl]ethynyl]phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
• SMILES: C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(COC4CCNC4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
• InChI: InChI=1S/C35H40Cl2N6O4/c1-23-21-46-16-15-41(23)12-2-13-43-32-10-14-42(35(45)34(38)44)20-29(32)33(40-43)26-6-8-30(36)25(18-26)5-3-24-4-7-31(37)27(17-24)22-47-28-9-11-39-19-28/h4,6-8,17-18,23,28,39H,2,9-16,19-22H2,1H3,(H2,38,44)/t23-,28?/m0/s1
• InChIKey: KDTWVOULNWLIBW-UHFKCPIBSA-N
• XLogP: 3.62
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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-(pyrrolidin-3-yloxymethyl)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 59780497) is 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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-(pyrrolidin-3-yloxymethyl)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-(pyrrolidin-3-yloxymethyl)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(COC4CCNC4)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.

What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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 KDTWVOULNWLIBW-UHFKCPIBSA-N. The full InChI is InChI=1S/C35H40Cl2N6O4/c1-23-21-46-16-15-41(23)12-2-13-43-32-10-14-42(35(45)34(38)44)20-29(32)33(40-43)26-6-8-30(36)25(18-26)5-3-24-4-7-31(37)27(17-24)22-47-28-9-11-39-19-28/h4,6-8,17-18,23,28,39H,2,9-16,19-22H2,1H3,(H2,38,44)/t23-,28?/m0/s1.

What are the key properties of 2-[3-[4-chloro-3-[2-[4-chloro-3-(pyrrolidin-3-yloxymethyl)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-(pyrrolidin-3-yloxymethyl)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 679.65 g/mol, XLogP of 3.62, 8 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-(pyrrolidin-3-yloxymethyl)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 59780497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).