1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one

C26H33FN2O2 — CID 70444451

IUPAC1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one
SMILESCCC(=O)CCC1(c2ccc(C(=O)Cc3ccc(CCCF)cc3)nn2)CCCCC1
InChIInChI=1S/C26H33FN2O2/c1-2-22(30)14-17-26(15-4-3-5-16-26)25-13-12-23(28-29-25)24(31)19-21-10-8-20(9-11-21)7-6-18-27/h8-13H,2-7,14-19H2,1H3
InChIKeyYIBJIPVZMCMKIV-UHFFFAOYSA-N
MW424.56 g/mol
LogP5.77
Rot. Bonds11

About 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one

1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one (PubChem CID 70444451) has the molecular formula C26H33FN2O2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one.

Molecular Properties

Compound Name1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one
PubChem CID70444451
Molecular FormulaC26H33FN2O2
Molecular Weight424.56 g/mol
Exact Mass424.25
IUPAC Name1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one
SMILESCCC(=O)CCC1(c2ccc(C(=O)Cc3ccc(CCCF)cc3)nn2)CCCCC1
InChIInChI=1S/C26H33FN2O2/c1-2-22(30)14-17-26(15-4-3-5-16-26)25-13-12-23(28-29-25)24(31)19-21-10-8-20(9-11-21)7-6-18-27/h8-13H,2-7,14-19H2,1H3
InChIKeyYIBJIPVZMCMKIV-UHFFFAOYSA-N
XLogP5.77
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
The IUPAC name of 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one (CID 70444451) is 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one.
What is the SMILES notation for 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
The canonical SMILES for 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one is CCC(=O)CCC1(c2ccc(C(=O)Cc3ccc(CCCF)cc3)nn2)CCCCC1.
What is the InChIKey of 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
The InChIKey is YIBJIPVZMCMKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2/c1-2-22(30)14-17-26(15-4-3-5-16-26)25-13-12-23(28-29-25)24(31)19-21-10-8-20(9-11-21)7-6-18-27/h8-13H,2-7,14-19H2,1H3.
What are the key properties of 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one has a molecular weight of 424.56 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one is sourced from PubChem (CID 70444451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).