(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid

C30H27F4N5O3S — CID 170339220

IUPAC(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](c2ccccn2)C3)C[C@H](C)N1C(=O)O
InChIInChI=1S/C30H27F4N5O3S/c1-16-12-37(13-17(2)39(16)29(41)42)27-21-11-22(30(32,33)34)24(18-6-8-20(31)9-7-18)26-25(21)38(28(40)36-27)14-19(15-43-26)23-5-3-4-10-35-23/h3-11,16-17,19H,12-15H2,1-2H3,(H,41,42)/t16-,17+,19-/m0/s1
InChIKeyIDCILQFGRZICAI-SCTDSRPQSA-N
MW613.64 g/mol
LogP6.08
Rot. Bonds3

About (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid

(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid (PubChem CID 170339220) has the molecular formula C30H27F4N5O3S and a molecular weight of 613.64 g/mol. Its IUPAC name is (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid
PubChem CID170339220
Molecular FormulaC30H27F4N5O3S
Molecular Weight613.64 g/mol
Exact Mass613.18
IUPAC Name(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](c2ccccn2)C3)C[C@H](C)N1C(=O)O
InChIInChI=1S/C30H27F4N5O3S/c1-16-12-37(13-17(2)39(16)29(41)42)27-21-11-22(30(32,33)34)24(18-6-8-20(31)9-7-18)26-25(21)38(28(40)36-27)14-19(15-43-26)23-5-3-4-10-35-23/h3-11,16-17,19H,12-15H2,1-2H3,(H,41,42)/t16-,17+,19-/m0/s1
InChIKeyIDCILQFGRZICAI-SCTDSRPQSA-N
XLogP6.08
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid (CID 170339220) is (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@@H](c2ccccn2)C3)C[C@H](C)N1C(=O)O.
What is the InChIKey of (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid?
The InChIKey is IDCILQFGRZICAI-SCTDSRPQSA-N. The full InChI is InChI=1S/C30H27F4N5O3S/c1-16-12-37(13-17(2)39(16)29(41)42)27-21-11-22(30(32,33)34)24(18-6-8-20(31)9-7-18)26-25(21)38(28(40)36-27)14-19(15-43-26)23-5-3-4-10-35-23/h3-11,16-17,19H,12-15H2,1-2H3,(H,41,42)/t16-,17+,19-/m0/s1.
What are the key properties of (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid?
(2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid has a molecular weight of 613.64 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(12R)-8-(4-fluorophenyl)-2-oxo-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-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170339220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).