2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine

C28H31F4N7O — CID 139409995

About 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine

2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine (PubChem CID 139409995) has the molecular formula C28H31F4N7O and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine.

Molecular Properties

• Compound Name: 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine
• PubChem CID: 139409995
• Molecular Formula: C28H31F4N7O
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine
• SMILES: C=N/C(=N/c1ccc(C2CCN(C)CC2)c(C#N)n1)N/C(=C(\C)F)c1cc(F)c2c(c1)N(C(C)C)CC(F)(F)O2
• InChI: InChI=1S/C28H31F4N7O/c1-16(2)39-15-28(31,32)40-26-21(30)12-19(13-23(26)39)25(17(3)29)37-27(34-4)36-24-7-6-20(22(14-33)35-24)18-8-10-38(5)11-9-18/h6-7,12-13,16,18H,4,8-11,15H2,1-3,5H3,(H,35,36,37)/b25-17+
• InChIKey: LMGSEVMDRFNRMB-KOEQRZSOSA-N
• XLogP: 5.74
• TPSA: 89.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine?

The IUPAC name of 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine (CID 139409995) is 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine.

What is the SMILES notation for 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine?

The canonical SMILES for 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine is C=N/C(=N/c1ccc(C2CCN(C)CC2)c(C#N)n1)N/C(=C(\C)F)c1cc(F)c2c(c1)N(C(C)C)CC(F)(F)O2.

What is the InChIKey of 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine?

The InChIKey is LMGSEVMDRFNRMB-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H31F4N7O/c1-16(2)39-15-28(31,32)40-26-21(30)12-19(13-23(26)39)25(17(3)29)37-27(34-4)36-24-7-6-20(22(14-33)35-24)18-8-10-38(5)11-9-18/h6-7,12-13,16,18H,4,8-11,15H2,1-3,5H3,(H,35,36,37)/b25-17+.

What are the key properties of 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine?

2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine has a molecular weight of 557.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyano-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-1-[(E)-2-fluoro-1-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)prop-1-enyl]-3-methylideneguanidine is sourced from PubChem (CID 139409995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).