N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide

C26H25FN6O3 — CID 46222366

IUPACN-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide
SMILESCc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C5(C)COC5)cc4)c3)n[nH]c2=O)nn1C
InChIInChI=1S/C26H25FN6O3/c1-15-10-23(32-33(15)3)28-22-12-20(30-31-25(22)35)17-6-9-19(27)21(11-17)29-24(34)16-4-7-18(8-5-16)26(2)13-36-14-26/h4-12H,13-14H2,1-3H3,(H,29,34)(H,31,35)(H,28,30,32)
InChIKeyJHYRNJMUGMOELZ-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.90
Rot. Bonds6

About N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide

N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide (PubChem CID 46222366) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide.

Molecular Properties

Compound NameN-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide
PubChem CID46222366
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC NameN-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide
SMILESCc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C5(C)COC5)cc4)c3)n[nH]c2=O)nn1C
InChIInChI=1S/C26H25FN6O3/c1-15-10-23(32-33(15)3)28-22-12-20(30-31-25(22)35)17-6-9-19(27)21(11-17)29-24(34)16-4-7-18(8-5-16)26(2)13-36-14-26/h4-12H,13-14H2,1-3H3,(H,29,34)(H,31,35)(H,28,30,32)
InChIKeyJHYRNJMUGMOELZ-UHFFFAOYSA-N
XLogP3.90
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide?
The IUPAC name of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide (CID 46222366) is N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide.
What is the SMILES notation for N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide?
The canonical SMILES for N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide is Cc1cc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C5(C)COC5)cc4)c3)n[nH]c2=O)nn1C.
What is the InChIKey of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide?
The InChIKey is JHYRNJMUGMOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-15-10-23(32-33(15)3)28-22-12-20(30-31-25(22)35)17-6-9-19(27)21(11-17)29-24(34)16-4-7-18(8-5-16)26(2)13-36-14-26/h4-12H,13-14H2,1-3H3,(H,29,34)(H,31,35)(H,28,30,32).
What are the key properties of N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide?
N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide has a molecular weight of 488.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(3-methyloxetan-3-yl)benzamide is sourced from PubChem (CID 46222366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).