4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C31H28F3N7O4S2 — CID 166145929

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145929) has the molecular formula C31H28F3N7O4S2 and a molecular weight of 683.74 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166145929
• Molecular Formula: C31H28F3N7O4S2
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.16
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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(-c5csc6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)C[C@@H]1C
• InChI: InChI=1S/C31H28F3N7O4S2/c1-4-22(42)41-15(2)10-39(11-16(41)3)27-19-9-21(31(32,33)34)23(20-14-47-28-24(20)36-29(43)38-28)26-25(19)40(30(44)37-27)12-18(13-46-26)45-17-5-7-35-8-6-17/h4-9,14-16,18H,1,10-13H2,2-3H3,(H2,36,38,43)/t15-,16+,18?
• InChIKey: IJPCMPFEBIOKLV-BYICEURKSA-N
• XLogP: 4.87
• TPSA: 129.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145929) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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(-c5csc6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)C[C@@H]1C.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is IJPCMPFEBIOKLV-BYICEURKSA-N. The full InChI is InChI=1S/C31H28F3N7O4S2/c1-4-22(42)41-15(2)10-39(11-16(41)3)27-19-9-21(31(32,33)34)23(20-14-47-28-24(20)36-29(43)38-28)26-25(19)40(30(44)37-27)12-18(13-46-26)45-17-5-7-35-8-6-17/h4-9,14-16,18H,1,10-13H2,2-3H3,(H2,36,38,43)/t15-,16+,18?.

What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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 683.74 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-12-pyridin-4-yloxy-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 166145929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).