N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C28H19F2N7O3 — CID 59159904

IUPACN-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCn1ncc2cc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cn[nH]c3)cc21
InChIInChI=1S/C28H19F2N7O3/c1-36-24-12-22(17-13-31-32-14-17)26(10-16(24)15-34-36)40-25-7-4-19(11-23(25)30)35-27(38)21-8-9-33-37(28(21)39)20-5-2-18(29)3-6-20/h2-15H,1H3,(H,31,32)(H,35,38)
InChIKeyGQDZZJGEWAWQJB-UHFFFAOYSA-N
MW539.50 g/mol
LogP4.83
Rot. Bonds6

About N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 59159904) has the molecular formula C28H19F2N7O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID59159904
Molecular FormulaC28H19F2N7O3
Molecular Weight539.50 g/mol
Exact Mass539.15
IUPAC NameN-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCn1ncc2cc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cn[nH]c3)cc21
InChIInChI=1S/C28H19F2N7O3/c1-36-24-12-22(17-13-31-32-14-17)26(10-16(24)15-34-36)40-25-7-4-19(11-23(25)30)35-27(38)21-8-9-33-37(28(21)39)20-5-2-18(29)3-6-20/h2-15H,1H3,(H,31,32)(H,35,38)
InChIKeyGQDZZJGEWAWQJB-UHFFFAOYSA-N
XLogP4.83
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 59159904) is N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is Cn1ncc2cc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3cn[nH]c3)cc21.
What is the InChIKey of N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is GQDZZJGEWAWQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N7O3/c1-36-24-12-22(17-13-31-32-14-17)26(10-16(24)15-34-36)40-25-7-4-19(11-23(25)30)35-27(38)21-8-9-33-37(28(21)39)20-5-2-18(29)3-6-20/h2-15H,1H3,(H,31,32)(H,35,38).
What are the key properties of N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 539.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 59159904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).