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

C26H25F4N5O2S — CID 164541694

IUPAC4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cn5)c(C(F)(F)F)cc24)SCCC3)CC1C
InChIInChI=1S/C26H25F4N5O2S/c1-4-20(36)35-14(2)12-33(13-15(35)3)24-17-10-18(26(28,29)30)21(19-7-6-16(27)11-31-19)23-22(17)34(25(37)32-24)8-5-9-38-23/h4,6-7,10-11,14-15H,1,5,8-9,12-13H2,2-3H3
InChIKeyGQHXNQPUGTUPKT-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.72
Rot. Bonds3

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

4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 164541694) has the molecular formula C26H25F4N5O2S and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID164541694
Molecular FormulaC26H25F4N5O2S
Molecular Weight547.58 g/mol
Exact Mass547.17
IUPAC Name4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cn5)c(C(F)(F)F)cc24)SCCC3)CC1C
InChIInChI=1S/C26H25F4N5O2S/c1-4-20(36)35-14(2)12-33(13-15(35)3)24-17-10-18(26(28,29)30)21(19-7-6-16(27)11-31-19)23-22(17)34(25(37)32-24)8-5-9-38-23/h4,6-7,10-11,14-15H,1,5,8-9,12-13H2,2-3H3
InChIKeyGQHXNQPUGTUPKT-UHFFFAOYSA-N
XLogP4.72
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-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-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 164541694) is 4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-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-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-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-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-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)cn5)c(C(F)(F)F)cc24)SCCC3)CC1C.
What is the InChIKey of 4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is GQHXNQPUGTUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2S/c1-4-20(36)35-14(2)12-33(13-15(35)3)24-17-10-18(26(28,29)30)21(19-7-6-16(27)11-31-19)23-22(17)34(25(37)32-24)8-5-9-38-23/h4,6-7,10-11,14-15H,1,5,8-9,12-13H2,2-3H3.
What are the key properties of 4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-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 547.58 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(5-fluoro-2-pyridinyl)-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 164541694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).