7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline

C25H29FN4S — CID 142492317

IUPAC7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline
SMILESC=C(C)Sc1nc(-c2cc(F)c3cc(C4CCN(CC)CC4)nnc3c2)cc(C)c1C
InChIInChI=1S/C25H29FN4S/c1-6-30-9-7-18(8-10-30)23-14-20-21(26)12-19(13-24(20)29-28-23)22-11-16(4)17(5)25(27-22)31-15(2)3/h11-14,18H,2,6-10H2,1,3-5H3
InChIKeySGNSGBRXXDNBTQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.27
Rot. Bonds5

About 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline

7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline (PubChem CID 142492317) has the molecular formula C25H29FN4S and a molecular weight of 436.60 g/mol. Its IUPAC name is 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline.

Molecular Properties

Compound Name7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline
PubChem CID142492317
Molecular FormulaC25H29FN4S
Molecular Weight436.60 g/mol
Exact Mass436.21
IUPAC Name7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline
SMILESC=C(C)Sc1nc(-c2cc(F)c3cc(C4CCN(CC)CC4)nnc3c2)cc(C)c1C
InChIInChI=1S/C25H29FN4S/c1-6-30-9-7-18(8-10-30)23-14-20-21(26)12-19(13-24(20)29-28-23)22-11-16(4)17(5)25(27-22)31-15(2)3/h11-14,18H,2,6-10H2,1,3-5H3
InChIKeySGNSGBRXXDNBTQ-UHFFFAOYSA-N
XLogP6.27
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline with MolForge

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Launch Full Analysis

Related Compounds

3-(1-ethylpiperidin-4-yl)-5-fluoro-7-(2-methylimidazo[1,2-b]pyridazin-6-yl)cinnoline;dihydrochloride
CID 146585439
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[1-(2-fluoroethyl)piperidin-4-yl]cinnoline
CID 146585408
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[1-(3-pyrazol-1-ylpropyl)piperidin-4-yl]cinnoline
CID 146585391
3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride
CID 153495809
3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline
CID 146585528
6-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile;trihydrochloride
CID 153495802
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[(2S,6S)-1,2,6-trimethylpiperidin-4-yl]cinnoline
CID 146585498
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[(2S,6S)-1-(2-fluoroethyl)-2,6-dimethylpiperidin-4-yl]cinnoline
CID 137357742
2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol
CID 164843720
2-(3-cyclohexyl-5-fluorocinnolin-7-yl)-5,7-dimethylfuro[2,3-c]pyridine
CID 162074282
5-fluoro-7-(2-methylimidazo[1,2-a]pyridin-6-yl)-3-piperidin-4-ylcinnoline
CID 142492349
5-fluoro-7-(2-methylimidazo[1,2-a]pyridin-6-yl)-3-piperidin-4-ylcinnoline;dihydrochloride
CID 146585605

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline?
The IUPAC name of 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline (CID 142492317) is 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline.
What is the SMILES notation for 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline?
The canonical SMILES for 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline is C=C(C)Sc1nc(-c2cc(F)c3cc(C4CCN(CC)CC4)nnc3c2)cc(C)c1C.
What is the InChIKey of 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline?
The InChIKey is SGNSGBRXXDNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4S/c1-6-30-9-7-18(8-10-30)23-14-20-21(26)12-19(13-24(20)29-28-23)22-11-16(4)17(5)25(27-22)31-15(2)3/h11-14,18H,2,6-10H2,1,3-5H3.
What are the key properties of 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline?
7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline has a molecular weight of 436.60 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-dimethyl-6-prop-1-en-2-ylsulfanyl-2-pyridinyl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline is sourced from PubChem (CID 142492317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).