N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide

C25H25FN6O3S — CID 170101617

About N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide

N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide (PubChem CID 170101617) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide
• PubChem CID: 170101617
• Molecular Formula: C25H25FN6O3S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide
• SMILES: Cn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2cnnc(OCC3(SN4CCCC4)CC3)c21
• InChI: InChI=1S/C25H25FN6O3S/c1-31-21-18(14-29-30-23(21)35-15-25(6-7-25)36-32-8-2-3-9-32)11-19(24(31)34)22(33)28-13-16-4-5-17(12-27)20(26)10-16/h4-5,10-11,14H,2-3,6-9,13,15H2,1H3,(H,28,33)
• InChIKey: AXSXRPGLDHGESK-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide?

The IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide (CID 170101617) is N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide?

The canonical SMILES for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2cnnc(OCC3(SN4CCCC4)CC3)c21.

What is the InChIKey of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide?

The InChIKey is AXSXRPGLDHGESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-31-21-18(14-29-30-23(21)35-15-25(6-7-25)36-32-8-2-3-9-32)11-19(24(31)34)22(33)28-13-16-4-5-17(12-27)20(26)10-16/h4-5,10-11,14H,2-3,6-9,13,15H2,1H3,(H,28,33).

What are the key properties of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide?

N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]pyrido[2,3-d]pyridazine-3-carboxamide is sourced from PubChem (CID 170101617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).