(7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine

C25H24F2N6 — CID 135297764

IUPAC(7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine
SMILESCCC1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2nccc(-n3ccnc3)n2)C1(C)C
InChIInChI=1S/C25H24F2N6/c1-5-16-15-13-19(21-17(26)7-6-8-18(21)27)31-32-22(15)25(4,24(16,2)3)23-29-10-9-20(30-23)33-12-11-28-14-33/h6-14,16H,5H2,1-4H3/t16?,25-/m1/s1
InChIKeyFIHPXRGVXLIBSC-ZRSRXRGLSA-N
MW446.51 g/mol
LogP5.24
Rot. Bonds4

About (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine

(7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine (PubChem CID 135297764) has the molecular formula C25H24F2N6 and a molecular weight of 446.51 g/mol. Its IUPAC name is (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine.

Molecular Properties

Compound Name(7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine
PubChem CID135297764
Molecular FormulaC25H24F2N6
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine
SMILESCCC1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2nccc(-n3ccnc3)n2)C1(C)C
InChIInChI=1S/C25H24F2N6/c1-5-16-15-13-19(21-17(26)7-6-8-18(21)27)31-32-22(15)25(4,24(16,2)3)23-29-10-9-20(30-23)33-12-11-28-14-33/h6-14,16H,5H2,1-4H3/t16?,25-/m1/s1
InChIKeyFIHPXRGVXLIBSC-ZRSRXRGLSA-N
XLogP5.24
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine?
The IUPAC name of (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine (CID 135297764) is (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine.
What is the SMILES notation for (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine?
The canonical SMILES for (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine is CCC1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2nccc(-n3ccnc3)n2)C1(C)C.
What is the InChIKey of (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine?
The InChIKey is FIHPXRGVXLIBSC-ZRSRXRGLSA-N. The full InChI is InChI=1S/C25H24F2N6/c1-5-16-15-13-19(21-17(26)7-6-8-18(21)27)31-32-22(15)25(4,24(16,2)3)23-29-10-9-20(30-23)33-12-11-28-14-33/h6-14,16H,5H2,1-4H3/t16?,25-/m1/s1.
What are the key properties of (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine?
(7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine has a molecular weight of 446.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(2,6-difluorophenyl)-5-ethyl-7-(4-imidazol-1-ylpyrimidin-2-yl)-6,6,7-trimethyl-5H-cyclopenta[c]pyridazine is sourced from PubChem (CID 135297764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).