4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

C25H23F4N3O5 — CID 170204175

IUPAC4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1cnnc(OCC(O)CO)c1
InChIInChI=1S/C25H23F4N3O5/c1-13-6-15(26)4-5-21(13)37-22-9-18(14-2-3-14)20(25(27,28)29)8-19(22)24(35)31-16-7-23(32-30-10-16)36-12-17(34)11-33/h4-10,14,17,33-34H,2-3,11-12H2,1H3,(H,31,32,35)
InChIKeyGMYOYXWXMPDKJC-UHFFFAOYSA-N
MW521.47 g/mol
LogP4.60
Rot. Bonds9

About 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 170204175) has the molecular formula C25H23F4N3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
PubChem CID170204175
Molecular FormulaC25H23F4N3O5
Molecular Weight521.47 g/mol
Exact Mass521.16
IUPAC Name4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1cnnc(OCC(O)CO)c1
InChIInChI=1S/C25H23F4N3O5/c1-13-6-15(26)4-5-21(13)37-22-9-18(14-2-3-14)20(25(27,28)29)8-19(22)24(35)31-16-7-23(32-30-10-16)36-12-17(34)11-33/h4-10,14,17,33-34H,2-3,11-12H2,1H3,(H,31,32,35)
InChIKeyGMYOYXWXMPDKJC-UHFFFAOYSA-N
XLogP4.60
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (CID 170204175) is 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C2CC2)c(C(F)(F)F)cc1C(=O)Nc1cnnc(OCC(O)CO)c1.
What is the InChIKey of 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is GMYOYXWXMPDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O5/c1-13-6-15(26)4-5-21(13)37-22-9-18(14-2-3-14)20(25(27,28)29)8-19(22)24(35)31-16-7-23(32-30-10-16)36-12-17(34)11-33/h4-10,14,17,33-34H,2-3,11-12H2,1H3,(H,31,32,35).
What are the key properties of 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 521.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170204175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).