3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide

C22H16F2N4O2 — CID 46182956

IUPAC3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIInChI=1S/C22H16F2N4O2/c1-11-3-4-12(21(25)29)7-16(11)17-8-13-10-26-27-19(20(13)28(2)22(17)30)15-6-5-14(23)9-18(15)24/h3-10H,1-2H3,(H2,25,29)
InChIKeyMJIKOVLVEMWCRB-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.35
Rot. Bonds3

About 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide

3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide (PubChem CID 46182956) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide
PubChem CID46182956
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIInChI=1S/C22H16F2N4O2/c1-11-3-4-12(21(25)29)7-16(11)17-8-13-10-26-27-19(20(13)28(2)22(17)30)15-6-5-14(23)9-18(15)24/h3-10H,1-2H3,(H2,25,29)
InChIKeyMJIKOVLVEMWCRB-UHFFFAOYSA-N
XLogP3.35
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide?
The IUPAC name of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide (CID 46182956) is 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide?
The canonical SMILES for 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O.
What is the InChIKey of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide?
The InChIKey is MJIKOVLVEMWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c1-11-3-4-12(21(25)29)7-16(11)17-8-13-10-26-27-19(20(13)28(2)22(17)30)15-6-5-14(23)9-18(15)24/h3-10H,1-2H3,(H2,25,29).
What are the key properties of 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide?
3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide has a molecular weight of 406.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,4-difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 46182956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).