3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C34H41ClN6O3S — CID 69322125

About 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 69322125) has the molecular formula C34H41ClN6O3S and a molecular weight of 649.26 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 69322125
• Molecular Formula: C34H41ClN6O3S
• Molecular Weight: 649.26 g/mol
• Exact Mass: 648.26
• IUPAC Name: 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCC5CNCCO5)cc4)c3)nn2CCCN2CCSCC2)C1
• InChI: InChI=1S/C34H41ClN6O3S/c35-31-9-8-28(20-27(31)7-6-25-2-4-26(5-3-25)23-43-24-29-21-37-11-17-44-29)33-30-22-40(34(36)42)14-10-32(30)41(38-33)13-1-12-39-15-18-45-19-16-39/h2-5,8-9,20,29,37H,1,10-19,21-24H2,(H2,36,42)
• InChIKey: FYLPLEPPYZYOGQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.26
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 69322125) is 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(COCC5CNCCO5)cc4)c3)nn2CCCN2CCSCC2)C1.

What is the InChIKey of 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is FYLPLEPPYZYOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O3S/c35-31-9-8-28(20-27(31)7-6-25-2-4-26(5-3-25)23-43-24-29-21-37-11-17-44-29)33-30-22-40(34(36)42)14-10-32(30)41(38-33)13-1-12-39-15-18-45-19-16-39/h2-5,8-9,20,29,37H,1,10-19,21-24H2,(H2,36,42).

What are the key properties of 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 649.26 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[2-[4-(morpholin-2-ylmethoxymethyl)phenyl]ethynyl]phenyl]-1-(3-thiomorpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 69322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).