6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane

C50H47F6IN16S2 — CID 158316037

IUPAC6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane
SMILESCn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(CC(F)(F)F)CC6)cc5c4)n3c2)n1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCNCC6)cc5c4)n3c2)n1.FC(F)(F)CI
InChIInChI=1S/C25H23F3N8S.C23H22N8S.C2H2F3I/c1-33-7-6-22(32-33)17-2-5-23-30-31-24(36(23)15-17)37-20-3-4-21-18(13-20)12-19(14-29-21)35-10-8-34(9-11-35)16-25(26,27)28;1-29-9-6-21(28-29)16-2-5-22-26-27-23(31(22)15-16)32-19-3-4-20-17(13-19)12-18(14-25-20)30-10-7-24-8-11-30;3-2(4,5)1-6/h2-7,12-15H,8-11,16H2,1H3;2-6,9,12-15,24H,7-8,10-11H2,1H3;1H2
InChIKeyGOGRSWBCLCMYNV-UHFFFAOYSA-N
MW1177.06 g/mol
LogP9.74
Rot. Bonds9

About 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane

6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane (PubChem CID 158316037) has the molecular formula C50H47F6IN16S2 and a molecular weight of 1177.06 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane
PubChem CID158316037
Molecular FormulaC50H47F6IN16S2
Molecular Weight1177.06 g/mol
Exact Mass1176.26
IUPAC Name6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane
SMILESCn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(CC(F)(F)F)CC6)cc5c4)n3c2)n1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCNCC6)cc5c4)n3c2)n1.FC(F)(F)CI
InChIInChI=1S/C25H23F3N8S.C23H22N8S.C2H2F3I/c1-33-7-6-22(32-33)17-2-5-23-30-31-24(36(23)15-17)37-20-3-4-21-18(13-20)12-19(14-29-21)35-10-8-34(9-11-35)16-25(26,27)28;1-29-9-6-21(28-29)16-2-5-22-26-27-23(31(22)15-16)32-19-3-4-20-17(13-19)12-18(14-25-20)30-10-7-24-8-11-30;3-2(4,5)1-6/h2-7,12-15H,8-11,16H2,1H3;2-6,9,12-15,24H,7-8,10-11H2,1H3;1H2
InChIKeyGOGRSWBCLCMYNV-UHFFFAOYSA-N
XLogP9.74
TPSA143.55 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.06
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane with MolForge

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Related Compounds

N-(1-methylpiperidin-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-amine
CID 71537208
1-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
CID 71538898
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-3-amine
CID 89443347
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
CID 89445572
(3S)-1-[6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 71504449
3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 71535829
3-(4,4-Difluoropiperidin-1-yl)-6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 71536362
6-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(1-methylpiperidin-4-yl)quinolin-3-amine
CID 71537207
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 71534667
3-(1,4-Diazepan-1-yl)-6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-ylthio)quinoline
CID 71534669
1-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-amine
CID 71534670
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperazin-1-yl)quinoline
CID 71534971

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane?
The IUPAC name of 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane (CID 158316037) is 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane?
The canonical SMILES for 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane is Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCN(CC(F)(F)F)CC6)cc5c4)n3c2)n1.Cn1ccc(-c2ccc3nnc(Sc4ccc5ncc(N6CCNCC6)cc5c4)n3c2)n1.FC(F)(F)CI.
What is the InChIKey of 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane?
The InChIKey is GOGRSWBCLCMYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8S.C23H22N8S.C2H2F3I/c1-33-7-6-22(32-33)17-2-5-23-30-31-24(36(23)15-17)37-20-3-4-21-18(13-20)12-19(14-29-21)35-10-8-34(9-11-35)16-25(26,27)28;1-29-9-6-21(28-29)16-2-5-22-26-27-23(31(22)15-16)32-19-3-4-20-17(13-19)12-18(14-25-20)30-10-7-24-8-11-30;3-2(4,5)1-6/h2-7,12-15H,8-11,16H2,1H3;2-6,9,12-15,24H,7-8,10-11H2,1H3;1H2.
What are the key properties of 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane?
6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane has a molecular weight of 1177.06 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-piperazin-1-ylquinoline;6-[[6-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinoline;1,1,1-trifluoro-2-iodoethane is sourced from PubChem (CID 158316037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).