4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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

C31H30F4N6O3S — CID 156521362

About 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 156521362) has the molecular formula C31H30F4N6O3S and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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: 156521362
• Molecular Formula: C31H30F4N6O3S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.20
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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(-c5c(F)ccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C
• InChI: InChI=1S/C31H30F4N6O3S/c1-5-22(42)39-10-17(3)40(11-16(39)2)28-19-8-20(31(33,34)35)23(24-21(32)7-6-18-9-36-38(4)25(18)24)27-26(19)41(29(43)37-28)12-30(15-45-27)13-44-14-30/h5-9,16-17H,1,10-15H2,2-4H3/t16-,17+/m1/s1
• InChIKey: NNWHZWYMZQPTIS-SJORKVTESA-N
• XLogP: 4.84
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 156521362) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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(-c5c(F)ccc6cnn(C)c56)c(C(F)(F)F)cc24)SCC2(COC2)C3)C[C@H]1C.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 NNWHZWYMZQPTIS-SJORKVTESA-N. The full InChI is InChI=1S/C31H30F4N6O3S/c1-5-22(42)39-10-17(3)40(11-16(39)2)28-19-8-20(31(33,34)35)23(24-21(32)7-6-18-9-36-38(4)25(18)24)27-26(19)41(29(43)37-28)12-30(15-45-27)13-44-14-30/h5-9,16-17H,1,10-15H2,2-4H3/t16-,17+/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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?

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 642.68 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(6-fluoro-1-methylindazol-7-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 156521362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).