3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide

C21H14F2N4O2 — CID 46205513

IUPAC3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12
InChIInChI=1S/C21H14F2N4O2/c1-11-2-3-12(21(24)28)8-15(11)20-14-5-7-19(26-17(14)10-25-27-20)29-18-6-4-13(22)9-16(18)23/h2-10H,1H3,(H2,24,28)
InChIKeyDTAXEFSZDMLROF-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.17
Rot. Bonds4

About 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide

3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide (PubChem CID 46205513) has the molecular formula C21H14F2N4O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide
PubChem CID46205513
Molecular FormulaC21H14F2N4O2
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12
InChIInChI=1S/C21H14F2N4O2/c1-11-2-3-12(21(24)28)8-15(11)20-14-5-7-19(26-17(14)10-25-27-20)29-18-6-4-13(22)9-16(18)23/h2-10H,1H3,(H2,24,28)
InChIKeyDTAXEFSZDMLROF-UHFFFAOYSA-N
XLogP4.17
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide (CID 46205513) is 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12.
What is the InChIKey of 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide?
The InChIKey is DTAXEFSZDMLROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2/c1-11-2-3-12(21(24)28)8-15(11)20-14-5-7-19(26-17(14)10-25-27-20)29-18-6-4-13(22)9-16(18)23/h2-10H,1H3,(H2,24,28).
What are the key properties of 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide?
3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide has a molecular weight of 392.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenoxy)pyrido[2,3-d]pyridazin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 46205513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).