8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one

C29H28F5N5O3S — CID 164541691

About 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one

8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one (PubChem CID 164541691) has the molecular formula C29H28F5N5O3S and a molecular weight of 621.63 g/mol. Its IUPAC name is 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one.

Molecular Properties

• Compound Name: 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
• PubChem CID: 164541691
• Molecular Formula: C29H28F5N5O3S
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.18
• IUPAC Name: 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(N)c(F)cc5F)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C
• InChI: InChI=1S/C29H28F5N5O3S/c1-4-22(40)37-8-15(3)38(9-14(37)2)26-17-5-18(29(32,33)34)23(16-6-21(35)20(31)7-19(16)30)25-24(17)39(27(41)36-26)10-28(13-43-25)11-42-12-28/h4-7,14-15H,1,8-13,35H2,2-3H3/t14-,15+/m1/s1
• InChIKey: LHWQXZTZGJNHQM-CABCVRRESA-N
• XLogP: 4.68
• TPSA: 93.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

The IUPAC name of 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one (CID 164541691) is 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one.

What is the SMILES notation for 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

The canonical SMILES for 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(N)c(F)cc5F)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C.

What is the InChIKey of 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

The InChIKey is LHWQXZTZGJNHQM-CABCVRRESA-N. The full InChI is InChI=1S/C29H28F5N5O3S/c1-4-22(40)37-8-15(3)38(9-14(37)2)26-17-5-18(29(32,33)34)23(16-6-21(35)20(31)7-19(16)30)25-24(17)39(27(41)36-26)10-28(13-43-25)11-42-12-28/h4-7,14-15H,1,8-13,35H2,2-3H3/t14-,15+/m1/s1.

What are the key properties of 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one?

8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one has a molecular weight of 621.63 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-amino-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-oxetane]-2-one is sourced from PubChem (CID 164541691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).