3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline

C46H52F6N8S3 — CID 145301712

IUPAC3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline
SMILESCC.CC.CC.CCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2n1C.CCSc1cnc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(SCC)cc2c1
InChIInChI=1S/C20H18F3N5S2.C20H16F3N3S.3C2H6/c1-4-29-12-6-11-7-15(30-5-2)17(27-18(11)25-9-12)19-26-13-8-16(20(21,22)23)24-10-14(13)28(19)3;1-3-27-17-10-12-6-4-5-7-14(12)24-18(17)19-25-15-11-13(20(21,22)23)8-9-16(15)26(19)2;3*1-2/h6-10H,4-5H2,1-3H3;4-11H,3H2,1-2H3;3*1-2H3
InChIKeyLMPOVJTVVKPJCL-UHFFFAOYSA-N
MW927.17 g/mol
LogP14.82
Rot. Bonds8

About 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline

3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline (PubChem CID 145301712) has the molecular formula C46H52F6N8S3 and a molecular weight of 927.17 g/mol. Its IUPAC name is 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline.

Molecular Properties

Compound Name3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline
PubChem CID145301712
Molecular FormulaC46H52F6N8S3
Molecular Weight927.17 g/mol
Exact Mass926.34
IUPAC Name3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline
SMILESCC.CC.CC.CCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2n1C.CCSc1cnc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(SCC)cc2c1
InChIInChI=1S/C20H18F3N5S2.C20H16F3N3S.3C2H6/c1-4-29-12-6-11-7-15(30-5-2)17(27-18(11)25-9-12)19-26-13-8-16(20(21,22)23)24-10-14(13)28(19)3;1-3-27-17-10-12-6-4-5-7-14(12)24-18(17)19-25-15-11-13(20(21,22)23)8-9-16(15)26(19)2;3*1-2/h6-10H,4-5H2,1-3H3;4-11H,3H2,1-2H3;3*1-2H3
InChIKeyLMPOVJTVVKPJCL-UHFFFAOYSA-N
XLogP14.82
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.17
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline with MolForge

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Related Compounds

N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylimidazole-1-carbothioamide
CID 130196728
N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 155802632
3-Cyclohexyl-2-thiophen-2-ylimidazo[4,5-g]quinoline
CID 127035539
(8S)-N-methyl-N-[[1-[[(3S)-1-(2-thienylmethyl)-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11554865
13-(Trifluoromethyl)benzo[4,5]imidazo[1,2-a][1,10]phenanthroline
CID 139192824
2-N-quinolin-6-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117084624
4-[6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]thiomorpholine
CID 11420831
2-Butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline
CID 22320524
8-[2-[3-Fluoro-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391335
N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 46833491
4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
CID 59376684
N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 59376693

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline?
The IUPAC name of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline (CID 145301712) is 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline.
What is the SMILES notation for 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline?
The canonical SMILES for 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline is CC.CC.CC.CCSc1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2n1C.CCSc1cnc2nc(-c3nc4cc(C(F)(F)F)ncc4n3C)c(SCC)cc2c1.
What is the InChIKey of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline?
The InChIKey is LMPOVJTVVKPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5S2.C20H16F3N3S.3C2H6/c1-4-29-12-6-11-7-15(30-5-2)17(27-18(11)25-9-12)19-26-13-8-16(20(21,22)23)24-10-14(13)28(19)3;1-3-27-17-10-12-6-4-5-7-14(12)24-18(17)19-25-15-11-13(20(21,22)23)8-9-16(15)26(19)2;3*1-2/h6-10H,4-5H2,1-3H3;4-11H,3H2,1-2H3;3*1-2H3.
What are the key properties of 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline?
3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline has a molecular weight of 927.17 g/mol, XLogP of 14.82, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;ethane;3-ethylsulfanyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]quinoline is sourced from PubChem (CID 145301712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).