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

C24H25FN6O3 — CID 168727432

IUPACN-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCCC(C)c1nn(-c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c2c(N)n[nH]c(=O)c12
InChIInChI=1S/C24H25FN6O3/c1-4-13(2)20-19-21(22(26)28-29-24(19)33)31(30-20)16-8-5-14(6-9-16)12-27-23(32)17-11-15(25)7-10-18(17)34-3/h5-11,13H,4,12H2,1-3H3,(H2,26,28)(H,27,32)(H,29,33)
InChIKeyNAMDWECYLKCHMG-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.28
Rot. Bonds7

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

N-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 168727432) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[[4-(7-amino-3-butan-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-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID168727432
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC NameN-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCCC(C)c1nn(-c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c2c(N)n[nH]c(=O)c12
InChIInChI=1S/C24H25FN6O3/c1-4-13(2)20-19-21(22(26)28-29-24(19)33)31(30-20)16-8-5-14(6-9-16)12-27-23(32)17-11-15(25)7-10-18(17)34-3/h5-11,13H,4,12H2,1-3H3,(H2,26,28)(H,27,32)(H,29,33)
InChIKeyNAMDWECYLKCHMG-UHFFFAOYSA-N
XLogP3.28
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
4-amino-1-[2-ethoxy-6-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 164784326
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7-amino-3-butan-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-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 168727432) is N-[[4-(7-amino-3-butan-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-butan-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-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide is CCC(C)c1nn(-c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c2c(N)n[nH]c(=O)c12.
What is the InChIKey of N-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is NAMDWECYLKCHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-4-13(2)20-19-21(22(26)28-29-24(19)33)31(30-20)16-8-5-14(6-9-16)12-27-23(32)17-11-15(25)7-10-18(17)34-3/h5-11,13H,4,12H2,1-3H3,(H2,26,28)(H,27,32)(H,29,33).
What are the key properties of N-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-(7-amino-3-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 464.50 g/mol, XLogP of 3.28, 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-butan-2-yl-4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 168727432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).