(E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one

C26H25F4N5O — CID 170965307

About (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one

(E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one (PubChem CID 170965307) has the molecular formula C26H25F4N5O and a molecular weight of 499.51 g/mol. Its IUPAC name is (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 170965307
• Molecular Formula: C26H25F4N5O
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.20
• IUPAC Name: (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one
• SMILES: CC1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)/C(=C(/N)c1ccccc1F)c1ccccn1
• InChI: InChI=1S/C26H25F4N5O/c1-17-11-13-34(22-10-9-18(16-33-22)26(28,29)30)14-15-35(17)25(36)23(21-8-4-5-12-32-21)24(31)19-6-2-3-7-20(19)27/h2-10,12,16-17H,11,13-15,31H2,1H3/b24-23+
• InChIKey: RMLRXIFUXUMXFE-WCWDXBQESA-N
• XLogP: 4.59
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one (CID 170965307) is (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one is CC1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)/C(=C(/N)c1ccccc1F)c1ccccn1.

What is the InChIKey of (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one?

The InChIKey is RMLRXIFUXUMXFE-WCWDXBQESA-N. The full InChI is InChI=1S/C26H25F4N5O/c1-17-11-13-34(22-10-9-18(16-33-22)26(28,29)30)14-15-35(17)25(36)23(21-8-4-5-12-32-21)24(31)19-6-2-3-7-20(19)27/h2-10,12,16-17H,11,13-15,31H2,1H3/b24-23+.

What are the key properties of (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one?

(E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one has a molecular weight of 499.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170965307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).