2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

C35H30FN7O5 — CID 123197170

About 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile

2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 123197170) has the molecular formula C35H30FN7O5 and a molecular weight of 647.67 g/mol. Its IUPAC name is 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
• PubChem CID: 123197170
• Molecular Formula: C35H30FN7O5
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.23
• IUPAC Name: 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
• SMILES: Cc1c(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1
• InChI: InChI=1S/C35H30FN7O5/c1-20-30(40-41-32(45)31(20)39-28-8-7-22(17-38-28)33(46)42-11-13-48-14-12-42)24-5-4-6-27(25(24)18-44)43-10-9-21-15-23(35(2,3)19-37)16-26(36)29(21)34(43)47/h4-10,15-18H,11-14H2,1-3H3,(H,41,45)(H,38,39,40)
• InChIKey: CNWDLUKEWMIWGP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 163.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile (CID 123197170) is 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is Cc1c(-c2cccc(-n3ccc4cc(C(C)(C)C#N)cc(F)c4c3=O)c2C=O)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1.

What is the InChIKey of 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?

The InChIKey is CNWDLUKEWMIWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O5/c1-20-30(40-41-32(45)31(20)39-28-8-7-22(17-38-28)33(46)42-11-13-48-14-12-42)24-5-4-6-27(25(24)18-44)43-10-9-21-15-23(35(2,3)19-37)16-26(36)29(21)34(43)47/h4-10,15-18H,11-14H2,1-3H3,(H,41,45)(H,38,39,40).

What are the key properties of 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile?

2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 647.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 123197170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).