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

C25H27FN6O3 — CID 166738993

IUPACN-[[4-[7-amino-3-(3-methylbutan-2-yl)-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-n2nc(C(C)C(C)C)c3c(=O)[nH]nc(N)c32)cc1
InChIInChI=1S/C25H27FN6O3/c1-13(2)14(3)21-20-22(23(27)29-30-25(20)34)32(31-21)17-8-5-15(6-9-17)12-28-24(33)18-11-16(26)7-10-19(18)35-4/h5-11,13-14H,12H2,1-4H3,(H2,27,29)(H,28,33)(H,30,34)
InChIKeySXXOAXIHVDLWLZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.53
Rot. Bonds7

About 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

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 (PubChem CID 166738993) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[4-[7-amino-3-(3-methylbutan-2-yl)-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID166738993
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC NameN-[[4-[7-amino-3-(3-methylbutan-2-yl)-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-n2nc(C(C)C(C)C)c3c(=O)[nH]nc(N)c32)cc1
InChIInChI=1S/C25H27FN6O3/c1-13(2)14(3)21-20-22(23(27)29-30-25(20)34)32(31-21)17-8-5-15(6-9-17)12-28-24(33)18-11-16(26)7-10-19(18)35-4/h5-11,13-14H,12H2,1-4H3,(H2,27,29)(H,28,33)(H,30,34)
InChIKeySXXOAXIHVDLWLZ-UHFFFAOYSA-N
XLogP3.53
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-(1-methylcyclobutyl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727470
4-amino-3-cyclopentyl-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-5-carboxylic acid
CID 164784378
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-[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
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
4-amino-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 164784428
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
N-[[4-(4-amino-3-cyclopentylpyrazol-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 166519054
2-cyanopropanamide;5-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methoxybenzamide
CID 176988423
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-hydroxypropanoic acid
CID 20777373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(F)cc1C(=O)NCc1ccc(-n2nc(C(C)C(C)C)c3c(=O)[nH]nc(N)c32)cc1.
What is the InChIKey of 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?
The InChIKey is SXXOAXIHVDLWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-13(2)14(3)21-20-22(23(27)29-30-25(20)34)32(31-21)17-8-5-15(6-9-17)12-28-24(33)18-11-16(26)7-10-19(18)35-4/h5-11,13-14H,12H2,1-4H3,(H2,27,29)(H,28,33)(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 478.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166738993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).