3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C38H35FN8O4 — CID 171637119

About 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637119) has the molecular formula C38H35FN8O4 and a molecular weight of 686.75 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637119
• Molecular Formula: C38H35FN8O4
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.28
• IUPAC Name: 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CC6CN(c7ccc([N+](=O)[O-])cc7F)C6)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C38H35FN8O4/c39-34-17-32(47(49)50)7-9-36(34)45-22-29(23-45)21-44-13-11-26(12-14-44)25-51-33-19-41-38(42-20-33)31-6-2-4-28(16-31)24-46-37(48)10-8-35(43-46)30-5-1-3-27(15-30)18-40/h1-10,15-17,19-20,26,29H,11-14,21-25H2
• InChIKey: DUOFWXWUVRGNFP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 143.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637119) is 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CC6CN(c7ccc([N+](=O)[O-])cc7F)C6)CC5)cn4)c3)n2)c1.

What is the InChIKey of 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is DUOFWXWUVRGNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN8O4/c39-34-17-32(47(49)50)7-9-36(34)45-22-29(23-45)21-44-13-11-26(12-14-44)25-51-33-19-41-38(42-20-33)31-6-2-4-28(16-31)24-46-37(48)10-8-35(43-46)30-5-1-3-27(15-30)18-40/h1-10,15-17,19-20,26,29H,11-14,21-25H2.

What are the key properties of 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 686.75 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).