3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile

C28H27F2N5O3 — CID 91135668

About 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile

3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile (PubChem CID 91135668) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile
• PubChem CID: 91135668
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile
• SMILES: Cn1cc2c(cc1=O)C1(CCN(Cc3ccc(C(=NOCCC#N)c4ccc(F)c(F)c4)nc3)CC1)OC2
• InChI: InChI=1S/C28H27F2N5O3/c1-34-17-21-18-37-28(22(21)14-26(34)36)7-10-35(11-8-28)16-19-3-6-25(32-15-19)27(33-38-12-2-9-31)20-4-5-23(29)24(30)13-20/h3-6,13-15,17H,2,7-8,10-12,16,18H2,1H3
• InChIKey: WZAJEHRTPSQAQR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 92.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile?

The IUPAC name of 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile (CID 91135668) is 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile.

What is the SMILES notation for 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile?

The canonical SMILES for 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile is Cn1cc2c(cc1=O)C1(CCN(Cc3ccc(C(=NOCCC#N)c4ccc(F)c(F)c4)nc3)CC1)OC2.

What is the InChIKey of 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile?

The InChIKey is WZAJEHRTPSQAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-34-17-21-18-37-28(22(21)14-26(34)36)7-10-35(11-8-28)16-19-3-6-25(32-15-19)27(33-38-12-2-9-31)20-4-5-23(29)24(30)13-20/h3-6,13-15,17H,2,7-8,10-12,16,18H2,1H3.

What are the key properties of 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile?

3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile has a molecular weight of 519.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3,4-difluorophenyl)-[5-[(5-methyl-6-oxospiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]methylidene]amino]oxypropanenitrile is sourced from PubChem (CID 91135668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).