N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C26H29FN6O3 — CID 168727449

IUPACN-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)(C)C)c3c(=O)[nH]nc(N)c23)cc1
InChIInChI=1S/C26H29FN6O3/c1-14(26(2,3)4)33-22-20(23(28)30-31-25(22)35)21(32-33)16-8-6-15(7-9-16)13-29-24(34)18-12-17(27)10-11-19(18)36-5/h6-12,14H,13H2,1-5H3,(H2,28,30)(H,29,34)(H,31,35)
InChIKeyYUVWNWVGOHQSSI-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.05
Rot. Bonds6

About N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 168727449) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID168727449
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC NameN-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)(C)C)c3c(=O)[nH]nc(N)c23)cc1
InChIInChI=1S/C26H29FN6O3/c1-14(26(2,3)4)33-22-20(23(28)30-31-25(22)35)21(32-33)16-8-6-15(7-9-16)13-29-24(34)18-12-17(27)10-11-19(18)36-5/h6-12,14H,13H2,1-5H3,(H2,28,30)(H,29,34)(H,31,35)
InChIKeyYUVWNWVGOHQSSI-UHFFFAOYSA-N
XLogP4.05
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide with MolForge

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Related Compounds

N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727470
N-[[4-[7-amino-3-(3-methylbutan-2-yl)-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 166738993
N-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727432
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one
CID 166129848
N-[[4-[4-amino-1-[(3R)-1-(azetidine-1-carbonyl)pyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 166738854
N-[[4-[4-amino-1-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 166738897
5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 175785038
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194
5-amino-1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248424
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[8-amino-3-[1-(trifluoromethyl)cyclopropyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168817889
N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 129248526

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 168727449) is N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)(C)C)c3c(=O)[nH]nc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is YUVWNWVGOHQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-14(26(2,3)4)33-22-20(23(28)30-31-25(22)35)21(32-33)16-8-6-15(7-9-16)13-29-24(34)18-12-17(27)10-11-19(18)36-5/h6-12,14H,13H2,1-5H3,(H2,28,30)(H,29,34)(H,31,35).
What are the key properties of N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 492.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 168727449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).