2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol

C26H30FN5O — CID 164843720

IUPAC2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol
SMILESCc1cc2c(C)cc(-c3cc(F)c4cc(C5C[C@@H](C)N(CCO)[C@H](C)C5)nnc4c3)nn2c1
InChIInChI=1S/C26H30FN5O/c1-15-7-26-16(2)8-24(30-32(26)14-15)20-11-22(27)21-13-23(28-29-25(21)12-20)19-9-17(3)31(5-6-33)18(4)10-19/h7-8,11-14,17-19,33H,5-6,9-10H2,1-4H3/t17-,18-/m1/s1
InChIKeyIAMSXNHAWUAKNV-QZTJIDSGSA-N
MW447.56 g/mol
LogP4.65
Rot. Bonds4

About 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol

2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol (PubChem CID 164843720) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol
PubChem CID164843720
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol
SMILESCc1cc2c(C)cc(-c3cc(F)c4cc(C5C[C@@H](C)N(CCO)[C@H](C)C5)nnc4c3)nn2c1
InChIInChI=1S/C26H30FN5O/c1-15-7-26-16(2)8-24(30-32(26)14-15)20-11-22(27)21-13-23(28-29-25(21)12-20)19-9-17(3)31(5-6-33)18(4)10-19/h7-8,11-14,17-19,33H,5-6,9-10H2,1-4H3/t17-,18-/m1/s1
InChIKeyIAMSXNHAWUAKNV-QZTJIDSGSA-N
XLogP4.65
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?
The IUPAC name of 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) is 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?
The canonical SMILES for 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol is Cc1cc2c(C)cc(-c3cc(F)c4cc(C5C[C@@H](C)N(CCO)[C@H](C)C5)nnc4c3)nn2c1.
What is the InChIKey of 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?
The InChIKey is IAMSXNHAWUAKNV-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-15-7-26-16(2)8-24(30-32(26)14-15)20-11-22(27)21-13-23(28-29-25(21)12-20)19-9-17(3)31(5-6-33)18(4)10-19/h7-8,11-14,17-19,33H,5-6,9-10H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol?
2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol has a molecular weight of 447.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-4-[7-(4,6-dimethylpyrrolo[1,2-b]pyridazin-2-yl)-5-fluorocinnolin-3-yl]-2,6-dimethylpiperidin-1-yl]ethanol is sourced from PubChem (CID 164843720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).