3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline

C26H31FN6 — CID 146585528

IUPAC3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline
SMILESCC[C@H]1CC(c2cc3c(F)cc(-c4cc(C)c5nc(C)cn5n4)cc3nn2)C[C@H](CC)N1C
InChIInChI=1S/C26H31FN6/c1-6-19-9-17(10-20(7-2)32(19)5)23-13-21-22(27)11-18(12-25(21)30-29-23)24-8-15(3)26-28-16(4)14-33(26)31-24/h8,11-14,17,19-20H,6-7,9-10H2,1-5H3/t19-,20-/m0/s1
InChIKeyMZCKZNGJVAXGDV-PMACEKPBSA-N
MW446.57 g/mol
LogP5.46
Rot. Bonds4

About 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline

3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline (PubChem CID 146585528) has the molecular formula C26H31FN6 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline.

Molecular Properties

Compound Name3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline
PubChem CID146585528
Molecular FormulaC26H31FN6
Molecular Weight446.57 g/mol
Exact Mass446.26
IUPAC Name3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline
SMILESCC[C@H]1CC(c2cc3c(F)cc(-c4cc(C)c5nc(C)cn5n4)cc3nn2)C[C@H](CC)N1C
InChIInChI=1S/C26H31FN6/c1-6-19-9-17(10-20(7-2)32(19)5)23-13-21-22(27)11-18(12-25(21)30-29-23)24-8-15(3)26-28-16(4)14-33(26)31-24/h8,11-14,17,19-20H,6-7,9-10H2,1-5H3/t19-,20-/m0/s1
InChIKeyMZCKZNGJVAXGDV-PMACEKPBSA-N
XLogP5.46
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline?
The IUPAC name of 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline (CID 146585528) is 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline.
What is the SMILES notation for 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline?
The canonical SMILES for 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline is CC[C@H]1CC(c2cc3c(F)cc(-c4cc(C)c5nc(C)cn5n4)cc3nn2)C[C@H](CC)N1C.
What is the InChIKey of 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline?
The InChIKey is MZCKZNGJVAXGDV-PMACEKPBSA-N. The full InChI is InChI=1S/C26H31FN6/c1-6-19-9-17(10-20(7-2)32(19)5)23-13-21-22(27)11-18(12-25(21)30-29-23)24-8-15(3)26-28-16(4)14-33(26)31-24/h8,11-14,17,19-20H,6-7,9-10H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline?
3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline has a molecular weight of 446.57 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline is sourced from PubChem (CID 146585528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).