[4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol

C18H22F2N6O — CID 139357877

About [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol

[4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol (PubChem CID 139357877) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol
• PubChem CID: 139357877
• Molecular Formula: C18H22F2N6O
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.18
• IUPAC Name: [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol
• SMILES: [H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCN(C)C(CO)C3)c2)[nH]1)C(F)F
• InChI: InChI=1S/C18H22F2N6O/c1-25-6-7-26(10-13(25)11-27)17-8-12(4-5-22-17)15-9-23-16(24-15)3-2-14(21)18(19)20/h2-5,8-9,13,18,21,27H,6-7,10-11H2,1H3,(H,23,24)/b3-2-,21-14-
• InChIKey: DHIDEVLXNZJGAH-DFCSEAOASA-N
• XLogP: 1.88
• TPSA: 92.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol?

The IUPAC name of [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol (CID 139357877) is [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol.

What is the SMILES notation for [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol?

The canonical SMILES for [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol is [H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCN(C)C(CO)C3)c2)[nH]1)C(F)F.

What is the InChIKey of [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol?

The InChIKey is DHIDEVLXNZJGAH-DFCSEAOASA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-25-6-7-26(10-13(25)11-27)17-8-12(4-5-22-17)15-9-23-16(24-15)3-2-14(21)18(19)20/h2-5,8-9,13,18,21,27H,6-7,10-11H2,1H3,(H,23,24)/b3-2-,21-14-.

What are the key properties of [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol?

[4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol has a molecular weight of 376.41 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol is sourced from PubChem (CID 139357877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).