6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide

C22H23FN6O2 — CID 118320644

IUPAC6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESCc1cc(Nc2cc(NCc3cccc(F)c3)c(C(N)=O)nn2)ccc1C(=O)N(C)C
InChIInChI=1S/C22H23FN6O2/c1-13-9-16(7-8-17(13)22(31)29(2)3)26-19-11-18(20(21(24)30)28-27-19)25-12-14-5-4-6-15(23)10-14/h4-11H,12H2,1-3H3,(H2,24,30)(H2,25,26,27)
InChIKeyBFUJVKWFRGGIDJ-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.08
Rot. Bonds7

About 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide

6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320644) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320644
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
SMILESCc1cc(Nc2cc(NCc3cccc(F)c3)c(C(N)=O)nn2)ccc1C(=O)N(C)C
InChIInChI=1S/C22H23FN6O2/c1-13-9-16(7-8-17(13)22(31)29(2)3)26-19-11-18(20(21(24)30)28-27-19)25-12-14-5-4-6-15(23)10-14/h4-11H,12H2,1-3H3,(H2,24,30)(H2,25,26,27)
InChIKeyBFUJVKWFRGGIDJ-UHFFFAOYSA-N
XLogP3.08
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 118320668
6-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 118320648
4-(benzylamino)-6-[4-[2-hydroxyethyl(methyl)carbamoyl]-3-methylanilino]pyridine-3-carboxamide
CID 67501888
1-[4-[(3-fluorophenyl)methylamino]-6-[(6-piperazin-1-yl-3-pyridinyl)amino]pyridazin-3-yl]ethanone
CID 129266285
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
1-[4-[(3-fluorophenyl)methylamino]-6-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]pyridazin-3-yl]ethanone
CID 129266295
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
3-[(3-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008607
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
4-[(3-fluorophenyl)methylamino]-6-(3-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 56969795
2-[(3-fluorophenyl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767192

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide (CID 118320644) is 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide is Cc1cc(Nc2cc(NCc3cccc(F)c3)c(C(N)=O)nn2)ccc1C(=O)N(C)C.
What is the InChIKey of 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is BFUJVKWFRGGIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-9-16(7-8-17(13)22(31)29(2)3)26-19-11-18(20(21(24)30)28-27-19)25-12-14-5-4-6-15(23)10-14/h4-11H,12H2,1-3H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylcarbamoyl)-3-methylanilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).