6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C22H26FN5O2 — CID 77487477

IUPAC6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)N(C)C)cc3)cc12)C(C)(C)F
InChIInChI=1S/C22H26FN5O2/c1-13(22(2,3)23)26-19-17(20(24)29)11-25-28-12-16(10-18(19)28)14-6-8-15(9-7-14)21(30)27(4)5/h6-13,26H,1-5H3,(H2,24,29)
InChIKeyKQJRNURIHMDVKJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.35
Rot. Bonds6

About 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 77487477) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID77487477
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)N(C)C)cc3)cc12)C(C)(C)F
InChIInChI=1S/C22H26FN5O2/c1-13(22(2,3)23)26-19-17(20(24)29)11-25-28-12-16(10-18(19)28)14-6-8-15(9-7-14)21(30)27(4)5/h6-13,26H,1-5H3,(H2,24,29)
InChIKeyKQJRNURIHMDVKJ-UHFFFAOYSA-N
XLogP3.35
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

Edecesertib
CID 147817927
4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
Safimaltib
CID 134609793
(s)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1h-indole-3-carboxamide
CID 125181260
(18F)MK-1312
CID 53316847
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 77487477) is 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC(Nc1c(C(N)=O)cnn2cc(-c3ccc(C(=O)N(C)C)cc3)cc12)C(C)(C)F.
What is the InChIKey of 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is KQJRNURIHMDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-13(22(2,3)23)26-19-17(20(24)29)11-25-28-12-16(10-18(19)28)14-6-8-15(9-7-14)21(30)27(4)5/h6-13,26H,1-5H3,(H2,24,29).
What are the key properties of 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylcarbamoyl)phenyl]-4-[(3-fluoro-3-methylbutan-2-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 77487477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).