5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol

C24H35F2N3O4 — CID 177046143

IUPAC5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol
SMILESCCCCCC(CC)Nc1nnc(-c2ccc(OC(F)F)cc2O)c(CCCOC)c1CO
InChIInChI=1S/C24H35F2N3O4/c1-4-6-7-9-16(5-2)27-23-20(15-30)18(10-8-13-32-3)22(28-29-23)19-12-11-17(14-21(19)31)33-24(25)26/h11-12,14,16,24,30-31H,4-10,13,15H2,1-3H3,(H,27,29)
InChIKeyAEZYAVOEZRTIQZ-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.29
Rot. Bonds15

About 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol

5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol (PubChem CID 177046143) has the molecular formula C24H35F2N3O4 and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol
PubChem CID177046143
Molecular FormulaC24H35F2N3O4
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol
SMILESCCCCCC(CC)Nc1nnc(-c2ccc(OC(F)F)cc2O)c(CCCOC)c1CO
InChIInChI=1S/C24H35F2N3O4/c1-4-6-7-9-16(5-2)27-23-20(15-30)18(10-8-13-32-3)22(28-29-23)19-12-11-17(14-21(19)31)33-24(25)26/h11-12,14,16,24,30-31H,4-10,13,15H2,1-3H3,(H,27,29)
InChIKeyAEZYAVOEZRTIQZ-UHFFFAOYSA-N
XLogP5.29
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol?
The IUPAC name of 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol (CID 177046143) is 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol?
The canonical SMILES for 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol is CCCCCC(CC)Nc1nnc(-c2ccc(OC(F)F)cc2O)c(CCCOC)c1CO.
What is the InChIKey of 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol?
The InChIKey is AEZYAVOEZRTIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N3O4/c1-4-6-7-9-16(5-2)27-23-20(15-30)18(10-8-13-32-3)22(28-29-23)19-12-11-17(14-21(19)31)33-24(25)26/h11-12,14,16,24,30-31H,4-10,13,15H2,1-3H3,(H,27,29).
What are the key properties of 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol?
5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol has a molecular weight of 467.56 g/mol, XLogP of 5.29, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol is sourced from PubChem (CID 177046143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).