6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane

C41H36Br2ClFN8O2S — CID 160596480

IUPAC6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane
SMILESC.C.COc1ccnc2ccc(Br)cc12.COc1ccnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.Clc1ccnc2ccc(Br)cc12
InChIInChI=1S/C20H15FN6OS.C10H8BrNO.C9H5BrClN.2CH4/c1-26-10-13(9-23-26)12-7-16(21)19-24-25-20(27(19)11-12)29-14-3-4-17-15(8-14)18(28-2)5-6-22-17;1-13-10-4-5-12-9-3-2-7(11)6-8(9)10;10-6-1-2-9-7(5-6)8(11)3-4-12-9;;/h3-11H,1-2H3;2-6H,1H3;1-5H;2*1H4
InChIKeyRDRYJUXGWNSVLQ-UHFFFAOYSA-N
MW919.12 g/mol
LogP11.91
Rot. Bonds5

About 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane

6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane (PubChem CID 160596480) has the molecular formula C41H36Br2ClFN8O2S and a molecular weight of 919.12 g/mol. Its IUPAC name is 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane.

Molecular Properties

Compound Name6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane
PubChem CID160596480
Molecular FormulaC41H36Br2ClFN8O2S
Molecular Weight919.12 g/mol
Exact Mass916.07
IUPAC Name6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane
SMILESC.C.COc1ccnc2ccc(Br)cc12.COc1ccnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.Clc1ccnc2ccc(Br)cc12
InChIInChI=1S/C20H15FN6OS.C10H8BrNO.C9H5BrClN.2CH4/c1-26-10-13(9-23-26)12-7-16(21)19-24-25-20(27(19)11-12)29-14-3-4-17-15(8-14)18(28-2)5-6-22-17;1-13-10-4-5-12-9-3-2-7(11)6-8(9)10;10-6-1-2-9-7(5-6)8(11)3-4-12-9;;/h3-11H,1-2H3;2-6H,1H3;1-5H;2*1H4
InChIKeyRDRYJUXGWNSVLQ-UHFFFAOYSA-N
XLogP11.91
TPSA105.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane?
The IUPAC name of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane (CID 160596480) is 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane.
What is the SMILES notation for 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane?
The canonical SMILES for 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane is C.C.COc1ccnc2ccc(Br)cc12.COc1ccnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.Clc1ccnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane?
The InChIKey is RDRYJUXGWNSVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6OS.C10H8BrNO.C9H5BrClN.2CH4/c1-26-10-13(9-23-26)12-7-16(21)19-24-25-20(27(19)11-12)29-14-3-4-17-15(8-14)18(28-2)5-6-22-17;1-13-10-4-5-12-9-3-2-7(11)6-8(9)10;10-6-1-2-9-7(5-6)8(11)3-4-12-9;;/h3-11H,1-2H3;2-6H,1H3;1-5H;2*1H4.
What are the key properties of 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane?
6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane has a molecular weight of 919.12 g/mol, XLogP of 11.91, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloroquinoline;6-bromo-4-methoxyquinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxyquinoline;methane is sourced from PubChem (CID 160596480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).