(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C32H36F4N6O2S — CID 164980402

About (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 164980402) has the molecular formula C32H36F4N6O2S and a molecular weight of 644.74 g/mol. Its IUPAC name is (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 164980402
• Molecular Formula: C32H36F4N6O2S
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.26
• IUPAC Name: (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)cc24)SC[C@@H]3CN2CCN(CC(F)F)CC2)[C@@H](C)C1
• InChI: InChI=1S/C32H36F4N6O2S/c1-4-27(43)40-11-12-41(20(3)15-40)31-24-13-19(2)28(23-6-5-21(33)14-25(23)34)30-29(24)42(32(44)37-31)22(18-45-30)16-38-7-9-39(10-8-38)17-26(35)36/h4-6,13-14,20,22,26H,1,7-12,15-18H2,2-3H3/t20-,22-/m0/s1
• InChIKey: FKADRVSOCZIXSB-UNMCSNQZSA-N
• XLogP: 4.40
• TPSA: 64.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	4.40
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)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 164980402) is (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C)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)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is FKADRVSOCZIXSB-UNMCSNQZSA-N. The full InChI is InChI=1S/C32H36F4N6O2S/c1-4-27(43)40-11-12-41(20(3)15-40)31-24-13-19(2)28(23-6-5-21(33)14-25(23)34)30-29(24)42(32(44)37-31)22(18-45-30)16-38-7-9-39(10-8-38)17-26(35)36/h4-6,13-14,20,22,26H,1,7-12,15-18H2,2-3H3/t20-,22-/m0/s1.

What are the key properties of (12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

(12S)-12-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-8-(2,4-difluorophenyl)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 644.74 g/mol, XLogP of 4.40, 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)-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 164980402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).