(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C32H33F7N6O2S — CID 156507142

About (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156507142) has the molecular formula C32H33F7N6O2S and a molecular weight of 698.71 g/mol. Its IUPAC name is (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156507142
• Molecular Formula: C32H33F7N6O2S
• Molecular Weight: 698.71 g/mol
• Exact Mass: 698.23
• IUPAC Name: (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCN(CC(F)F)CC2)[C@@H](C)C1
• InChI: InChI=1S/C32H33F7N6O2S/c1-3-26(46)43-10-11-44(18(2)14-43)30-22-13-23(32(37,38)39)27(21-5-4-19(33)12-24(21)34)29-28(22)45(31(47)40-30)20(17-48-29)15-41-6-8-42(9-7-41)16-25(35)36/h3-5,12-13,18,20,25H,1,6-11,14-17H2,2H3/t18-,20-/m0/s1
• InChIKey: KYGHIQYREZNSLH-ICSRJNTNSA-N
• XLogP: 5.11
• TPSA: 64.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.71
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156507142) is (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H]3CN2CCN(CC(F)F)CC2)[C@@H](C)C1.

What is the InChIKey of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is KYGHIQYREZNSLH-ICSRJNTNSA-N. The full InChI is InChI=1S/C32H33F7N6O2S/c1-3-26(46)43-10-11-44(18(2)14-43)30-22-13-23(32(37,38)39)27(21-5-4-19(33)12-24(21)34)29-28(22)45(31(47)40-30)20(17-48-29)15-41-6-8-42(9-7-41)16-25(35)36/h3-5,12-13,18,20,25H,1,6-11,14-17H2,2H3/t18-,20-/m0/s1.

What are the key properties of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 698.71 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156507142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).