5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

C39H46F4N6O2 — CID 167036640

About 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride

5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (PubChem CID 167036640) has the molecular formula C39H46F4N6O2 and a molecular weight of 706.83 g/mol. Its IUPAC name is 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

Molecular Properties

• Compound Name: 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
• PubChem CID: 167036640
• Molecular Formula: C39H46F4N6O2
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.36
• IUPAC Name: 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
• SMILES: [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(N(C)CC3(N(C)C/C=C/C(=O)N(C)C)CC3)nc2)ccc1NC1CCCCO1
• InChI: InChI=1S/C39H46F4N6O2/c1-47(2)35(50)14-10-21-49(4)38(19-20-38)26-48(3)33-18-16-29(25-45-33)36(31(24-39(41,42)43)27-11-6-5-7-12-27)28-15-17-32(30(23-28)37(40)44)46-34-13-8-9-22-51-34/h5-7,10-12,14-18,23,25,34,44,46H,8-9,13,19-22,24,26H2,1-4H3/b14-10+,36-31-,44-37-
• InChIKey: KCFSCESAHACGOP-SVBXTHSWSA-N
• XLogP: 7.77
• TPSA: 84.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?

The IUPAC name of 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride (CID 167036640) is 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride.

What is the SMILES notation for 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?

The canonical SMILES for 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(N(C)CC3(N(C)C/C=C/C(=O)N(C)C)CC3)nc2)ccc1NC1CCCCO1.

What is the InChIKey of 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?

The InChIKey is KCFSCESAHACGOP-SVBXTHSWSA-N. The full InChI is InChI=1S/C39H46F4N6O2/c1-47(2)35(50)14-10-21-49(4)38(19-20-38)26-48(3)33-18-16-29(25-45-33)36(31(24-39(41,42)43)27-11-6-5-7-12-27)28-15-17-32(30(23-28)37(40)44)46-34-13-8-9-22-51-34/h5-7,10-12,14-18,23,25,34,44,46H,8-9,13,19-22,24,26H2,1-4H3/b14-10+,36-31-,44-37-.

What are the key properties of 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride?

5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride has a molecular weight of 706.83 g/mol, XLogP of 7.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-[6-[[1-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-methylamino]cyclopropyl]methyl-methylamino]-3-pyridinyl]-4,4,4-trifluoro-2-phenylbut-1-enyl]-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride is sourced from PubChem (CID 167036640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).