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

C23H22ClF4N5OS — CID 169204259

IUPAC(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(Cl)c(C(F)(F)F)cc24)SC[C@@H](c2ccncc2F)C3)C[C@H](C)N1
InChIInChI=1S/C23H22ClF4N5OS/c1-11-7-32(8-12(2)30-11)21-15-5-16(23(26,27)28)18(24)20-19(15)33(22(34)31-21)9-13(10-35-20)14-3-4-29-6-17(14)25/h3-6,11-13,30H,7-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyPOPLHCNIQJXHDK-XQQFMLRXSA-N
MW527.98 g/mol
LogP4.68
Rot. Bonds2

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

(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169204259) has the molecular formula C23H22ClF4N5OS and a molecular weight of 527.98 g/mol. Its IUPAC name is (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 Name(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID169204259
Molecular FormulaC23H22ClF4N5OS
Molecular Weight527.98 g/mol
Exact Mass527.12
IUPAC Name(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(Cl)c(C(F)(F)F)cc24)SC[C@@H](c2ccncc2F)C3)C[C@H](C)N1
InChIInChI=1S/C23H22ClF4N5OS/c1-11-7-32(8-12(2)30-11)21-15-5-16(23(26,27)28)18(24)20-19(15)33(22(34)31-21)9-13(10-35-20)14-3-4-29-6-17(14)25/h3-6,11-13,30H,7-10H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyPOPLHCNIQJXHDK-XQQFMLRXSA-N
XLogP4.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(12S)-8-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169204370
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-2-oxo-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-carboxylate
CID 169267817
8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 166145968
4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267741
(12R)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520184
8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520827
(12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyridin-4-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 176885544
(12S)-8-(5-bromo-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyridin-4-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267763
(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
(12S)-8-(2,4-difluorophenyl)-12-(3,5-difluoro-4-pyridinyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267724
(12S)-8-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169204226
[(12S)-8-chloro-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-carboxylate
CID 175933534

Frequently Asked Questions

What is the IUPAC name of (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169204259) is (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C[C@@H]1CN(c2nc(=O)n3c4c(c(Cl)c(C(F)(F)F)cc24)SC[C@@H](c2ccncc2F)C3)C[C@H](C)N1.
What is the InChIKey of (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 POPLHCNIQJXHDK-XQQFMLRXSA-N. The full InChI is InChI=1S/C23H22ClF4N5OS/c1-11-7-32(8-12(2)30-11)21-15-5-16(23(26,27)28)18(24)20-19(15)33(22(34)31-21)9-13(10-35-20)14-3-4-29-6-17(14)25/h3-6,11-13,30H,7-10H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-pyridinyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
(12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 527.98 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-chloro-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(3-fluoro-4-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 169204259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).