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

C32H28F5N5O2S — CID 169267728

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

(12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267728) has the molecular formula C32H28F5N5O2S and a molecular weight of 641.67 g/mol. Its IUPAC name is (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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: (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 169267728
• Molecular Formula: C32H28F5N5O2S
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.19
• IUPAC Name: (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](c2ccccn2)C3)C[C@@H]1C
• InChI: InChI=1S/C32H28F5N5O2S/c1-4-26(43)42-17(2)13-40(14-18(42)3)30-22-12-23(32(35,36)37)27(21-9-8-20(33)11-24(21)34)29-28(22)41(31(44)39-30)15-19(16-45-29)25-7-5-6-10-38-25/h4-12,17-19H,1,13-16H2,2-3H3/t17-,18?,19-/m0/s1
• InChIKey: AHSWPHKNOUVTAJ-JVUMBYKBSA-N
• XLogP: 6.26
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	6.26
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 (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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 (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267728) is (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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 (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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 (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](c2ccccn2)C3)C[C@@H]1C.

What is the InChIKey of (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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 AHSWPHKNOUVTAJ-JVUMBYKBSA-N. The full InChI is InChI=1S/C32H28F5N5O2S/c1-4-26(43)42-17(2)13-40(14-18(42)3)30-22-12-23(32(35,36)37)27(21-9-8-20(33)11-24(21)34)29-28(22)41(31(44)39-30)15-19(16-45-29)25-7-5-6-10-38-25/h4-12,17-19H,1,13-16H2,2-3H3/t17-,18?,19-/m0/s1.

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

(12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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 641.67 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-8-(2,4-difluorophenyl)-4-[(3S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-2-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 169267728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).