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

C26H33FN2O2 — CID 70444448

IUPAC1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one
SMILESCCC(=O)CCC1CCC(c2ccc(C(=O)Cc3ccc(CCCF)cc3)nn2)CC1
InChIInChI=1S/C26H33FN2O2/c1-2-23(30)14-11-20-9-12-22(13-10-20)24-15-16-25(29-28-24)26(31)18-21-7-5-19(6-8-21)4-3-17-27/h5-8,15-16,20,22H,2-4,9-14,17-18H2,1H3
InChIKeyJLRSIWICGNKLJL-UHFFFAOYSA-N
MW424.56 g/mol
LogP5.84
Rot. Bonds11

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

1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one (PubChem CID 70444448) has the molecular formula C26H33FN2O2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one.

Molecular Properties

Compound Name1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one
PubChem CID70444448
Molecular FormulaC26H33FN2O2
Molecular Weight424.56 g/mol
Exact Mass424.25
IUPAC Name1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one
SMILESCCC(=O)CCC1CCC(c2ccc(C(=O)Cc3ccc(CCCF)cc3)nn2)CC1
InChIInChI=1S/C26H33FN2O2/c1-2-23(30)14-11-20-9-12-22(13-10-20)24-15-16-25(29-28-24)26(31)18-21-7-5-19(6-8-21)4-3-17-27/h5-8,15-16,20,22H,2-4,9-14,17-18H2,1H3
InChIKeyJLRSIWICGNKLJL-UHFFFAOYSA-N
XLogP5.84
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 ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
The IUPAC name of 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one (CID 70444448) is 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one.
What is the SMILES notation for 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
The canonical SMILES for 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one is CCC(=O)CCC1CCC(c2ccc(C(=O)Cc3ccc(CCCF)cc3)nn2)CC1.
What is the InChIKey of 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
The InChIKey is JLRSIWICGNKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2/c1-2-23(30)14-11-20-9-12-22(13-10-20)24-15-16-25(29-28-24)26(31)18-21-7-5-19(6-8-21)4-3-17-27/h5-8,15-16,20,22H,2-4,9-14,17-18H2,1H3.
What are the key properties of 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one?
1-[4-[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 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-[4-(3-fluoropropyl)phenyl]acetyl]pyridazin-3-yl]cyclohexyl]pentan-3-one is sourced from PubChem (CID 70444448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).