6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline

C51H40Br2ClFN14O2S — CID 162214325

IUPAC6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline
SMILESCOc1c(-c2cnn(C)c2)cnc2ccc(Br)cc12.COc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2cnc3ccc(Br)cc3c2Cl)cn1
InChIInChI=1S/C24H19FN8OS.C14H12BrN3O.C13H9BrClN3/c1-31-11-15(8-27-31)14-6-20(25)23-29-30-24(33(23)13-14)35-17-4-5-21-18(7-17)22(34-3)19(10-26-21)16-9-28-32(2)12-16;1-18-8-9(6-17-18)12-7-16-13-4-3-10(15)5-11(13)14(12)19-2;1-18-7-8(5-17-18)11-6-16-12-3-2-9(14)4-10(12)13(11)15/h4-13H,1-3H3;3-8H,1-2H3;2-7H,1H3
InChIKeyZTGNLEARQFPIES-UHFFFAOYSA-N
MW1127.30 g/mol
LogP11.84
Rot. Bonds8

About 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline

6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 162214325) has the molecular formula C51H40Br2ClFN14O2S and a molecular weight of 1127.30 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID162214325
Molecular FormulaC51H40Br2ClFN14O2S
Molecular Weight1127.30 g/mol
Exact Mass1124.12
IUPAC Name6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline
SMILESCOc1c(-c2cnn(C)c2)cnc2ccc(Br)cc12.COc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2cnc3ccc(Br)cc3c2Cl)cn1
InChIInChI=1S/C24H19FN8OS.C14H12BrN3O.C13H9BrClN3/c1-31-11-15(8-27-31)14-6-20(25)23-29-30-24(33(23)13-14)35-17-4-5-21-18(7-17)22(34-3)19(10-26-21)16-9-28-32(2)12-16;1-18-8-9(6-17-18)12-7-16-13-4-3-10(15)5-11(13)14(12)19-2;1-18-7-8(5-17-18)11-6-16-12-3-2-9(14)4-10(12)13(11)15/h4-13H,1-3H3;3-8H,1-2H3;2-7H,1H3
InChIKeyZTGNLEARQFPIES-UHFFFAOYSA-N
XLogP11.84
TPSA158.60 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.30
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline (CID 162214325) is 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline is COc1c(-c2cnn(C)c2)cnc2ccc(Br)cc12.COc1c(-c2cnn(C)c2)cnc2ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc12.Cn1cc(-c2cnc3ccc(Br)cc3c2Cl)cn1.
What is the InChIKey of 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is ZTGNLEARQFPIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN8OS.C14H12BrN3O.C13H9BrClN3/c1-31-11-15(8-27-31)14-6-20(25)23-29-30-24(33(23)13-14)35-17-4-5-21-18(7-17)22(34-3)19(10-26-21)16-9-28-32(2)12-16;1-18-8-9(6-17-18)12-7-16-13-4-3-10(15)5-11(13)14(12)19-2;1-18-7-8(5-17-18)11-6-16-12-3-2-9(14)4-10(12)13(11)15/h4-13H,1-3H3;3-8H,1-2H3;2-7H,1H3.
What are the key properties of 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline?
6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 1127.30 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-3-(1-methylpyrazol-4-yl)quinoline;6-bromo-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline;6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methoxy-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 162214325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).