1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C26H27ClF3N5O2S — CID 169204309

IUPAC1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(C2=NC(O)N3C[C@H](c4ccccn4)CSc4c(Cl)c(C(F)(F)F)cc2c43)C[C@@H]1C
InChIInChI=1S/C26H27ClF3N5O2S/c1-4-20(36)35-14(2)10-33(11-15(35)3)24-17-9-18(26(28,29)30)21(27)23-22(17)34(25(37)32-24)12-16(13-38-23)19-7-5-6-8-31-19/h4-9,14-16,25,37H,1,10-13H2,2-3H3/t14-,15+,16-,25?/m0/s1
InChIKeyHVSMQTNCBQOFKJ-NJVYVWJFSA-N
MW566.05 g/mol
LogP4.59
Rot. Bonds2

About 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 169204309) has the molecular formula C26H27ClF3N5O2S and a molecular weight of 566.05 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID169204309
Molecular FormulaC26H27ClF3N5O2S
Molecular Weight566.05 g/mol
Exact Mass565.15
IUPAC Name1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(C2=NC(O)N3C[C@H](c4ccccn4)CSc4c(Cl)c(C(F)(F)F)cc2c43)C[C@@H]1C
InChIInChI=1S/C26H27ClF3N5O2S/c1-4-20(36)35-14(2)10-33(11-15(35)3)24-17-9-18(26(28,29)30)21(27)23-22(17)34(25(37)32-24)12-16(13-38-23)19-7-5-6-8-31-19/h4-9,14-16,25,37H,1,10-13H2,2-3H3/t14-,15+,16-,25?/m0/s1
InChIKeyHVSMQTNCBQOFKJ-NJVYVWJFSA-N
XLogP4.59
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 169204309) is 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3C[C@H](c4ccccn4)CSc4c(Cl)c(C(F)(F)F)cc2c43)C[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HVSMQTNCBQOFKJ-NJVYVWJFSA-N. The full InChI is InChI=1S/C26H27ClF3N5O2S/c1-4-20(36)35-14(2)10-33(11-15(35)3)24-17-9-18(26(28,29)30)21(27)23-22(17)34(25(37)32-24)12-16(13-38-23)19-7-5-6-8-31-19/h4-9,14-16,25,37H,1,10-13H2,2-3H3/t14-,15+,16-,25?/m0/s1.
What are the key properties of 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.05 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-[(12R)-8-chloro-2-hydroxy-12-pyridin-2-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).