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

C25H25FN6O3 — CID 168727470

IUPACN-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3(C)CCC3)c3c(=O)[nH]nc(N)c23)cc1
InChIInChI=1S/C25H25FN6O3/c1-25(10-3-11-25)32-21-19(22(27)29-30-24(21)34)20(31-32)15-6-4-14(5-7-15)13-28-23(33)17-12-16(26)8-9-18(17)35-2/h4-9,12H,3,10-11,13H2,1-2H3,(H2,27,29)(H,28,33)(H,30,34)
InChIKeyUMFMNXOZWZSYAG-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.35
Rot. Bonds6

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

N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 168727470) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID168727470
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3(C)CCC3)c3c(=O)[nH]nc(N)c23)cc1
InChIInChI=1S/C25H25FN6O3/c1-25(10-3-11-25)32-21-19(22(27)29-30-24(21)34)20(31-32)15-6-4-14(5-7-15)13-28-23(33)17-12-16(26)8-9-18(17)35-2/h4-9,12H,3,10-11,13H2,1-2H3,(H2,27,29)(H,28,33)(H,30,34)
InChIKeyUMFMNXOZWZSYAG-UHFFFAOYSA-N
XLogP3.35
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[4-amino-1-(1-methylcyclobutyl)-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-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727449
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-[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-[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
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
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-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 158730398
N-[[4-(4-amino-1-cyclopentyl-7-oxo-6H-pyrrolo[2,3-d]pyridazin-3-yl)phenyl]methyl]-5-fluoro-2-methoxypyridine-3-carboxamide
CID 166738828
5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 176774266
N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851246

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-methylcyclobutyl)-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-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 168727470) is N-[[4-[4-amino-1-(1-methylcyclobutyl)-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-(1-methylcyclobutyl)-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-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3(C)CCC3)c3c(=O)[nH]nc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is UMFMNXOZWZSYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-25(10-3-11-25)32-21-19(22(27)29-30-24(21)34)20(31-32)15-6-4-14(5-7-15)13-28-23(33)17-12-16(26)8-9-18(17)35-2/h4-9,12H,3,10-11,13H2,1-2H3,(H2,27,29)(H,28,33)(H,30,34).
What are the key properties of N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[4-amino-1-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 476.51 g/mol, XLogP of 3.35, 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-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 168727470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).