(12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C32H26F7N5O2S — CID 169267724

About (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267724) has the molecular formula C32H26F7N5O2S and a molecular weight of 677.65 g/mol. Its IUPAC name is (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 169267724
• Molecular Formula: C32H26F7N5O2S
• Molecular Weight: 677.65 g/mol
• Exact Mass: 677.17
• IUPAC Name: (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](c2c(F)cncc2F)C3)C[C@@H]1C
• InChI: InChI=1S/C32H26F7N5O2S/c1-4-25(45)44-15(2)11-42(12-16(44)3)30-20-8-21(32(37,38)39)27(19-6-5-18(33)7-22(19)34)29-28(20)43(31(46)41-30)13-17(14-47-29)26-23(35)9-40-10-24(26)36/h4-10,15-17H,1,11-14H2,2-3H3/t15-,16+,17-/m0/s1
• InChIKey: SQLGPIWUOQGHMK-BBWFWOEESA-N
• XLogP: 6.53
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.65
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267724) is (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

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

The canonical SMILES for (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](c2c(F)cncc2F)C3)C[C@@H]1C.

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

The InChIKey is SQLGPIWUOQGHMK-BBWFWOEESA-N. The full InChI is InChI=1S/C32H26F7N5O2S/c1-4-25(45)44-15(2)11-42(12-16(44)3)30-20-8-21(32(37,38)39)27(19-6-5-18(33)7-22(19)34)29-28(20)43(31(46)41-30)13-17(14-47-29)26-23(35)9-40-10-24(26)36/h4-10,15-17H,1,11-14H2,2-3H3/t15-,16+,17-/m0/s1.

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

(12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 677.65 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).