12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one

C27H20F3N5O4S — CID 163242974

IUPAC12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
SMILESCc1ncccc1-c1nc2nc(c1C(F)(F)F)OC1CN(Cc3ccccc31)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C27H20F3N5O4S/c1-15-19(10-5-11-31-15)23-22(27(28,29)30)24-33-26(32-23)34-40(37,38)18-8-4-7-16(12-18)25(36)35-13-17-6-2-3-9-20(17)21(14-35)39-24/h2-12,21H,13-14H2,1H3,(H,32,33,34)
InChIKeyXHZWSNHKAGTJIJ-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.76
Rot. Bonds1

About 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one

12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one (PubChem CID 163242974) has the molecular formula C27H20F3N5O4S and a molecular weight of 567.55 g/mol. Its IUPAC name is 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one.

Molecular Properties

Compound Name12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
PubChem CID163242974
Molecular FormulaC27H20F3N5O4S
Molecular Weight567.55 g/mol
Exact Mass567.12
IUPAC Name12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
SMILESCc1ncccc1-c1nc2nc(c1C(F)(F)F)OC1CN(Cc3ccccc31)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C27H20F3N5O4S/c1-15-19(10-5-11-31-15)23-22(27(28,29)30)24-33-26(32-23)34-40(37,38)18-8-4-7-16(12-18)25(36)35-13-17-6-2-3-9-20(17)21(14-35)39-24/h2-12,21H,13-14H2,1H3,(H,32,33,34)
InChIKeyXHZWSNHKAGTJIJ-UHFFFAOYSA-N
XLogP4.76
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
CID 170417246
6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163243272
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
CID 163245777
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one
CID 170667448
(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione
CID 167844134
12-(2,6-dimethylphenyl)-8,8-dioxo-18-(pyridin-2-ylmethyl)-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 167013855
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244883
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465288
(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243426

Frequently Asked Questions

What is the IUPAC name of 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
The IUPAC name of 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one (CID 163242974) is 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one.
What is the SMILES notation for 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
The canonical SMILES for 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one is Cc1ncccc1-c1nc2nc(c1C(F)(F)F)OC1CN(Cc3ccccc31)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
The InChIKey is XHZWSNHKAGTJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O4S/c1-15-19(10-5-11-31-15)23-22(27(28,29)30)24-33-26(32-23)34-40(37,38)18-8-4-7-16(12-18)25(36)35-13-17-6-2-3-9-20(17)21(14-35)39-24/h2-12,21H,13-14H2,1H3,(H,32,33,34).
What are the key properties of 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one has a molecular weight of 567.55 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one is sourced from PubChem (CID 163242974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).