2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide

C21H15FIN5O4 — CID 154662818

IUPAC2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(N)=O)c(Oc2cccc3c2ccn3N=O)cc1=O
InChIInChI=1S/C21H15FIN5O4/c1-27-18(29)10-17(32-16-4-2-3-15-12(16)7-8-28(15)26-31)19(20(24)30)21(27)25-14-6-5-11(23)9-13(14)22/h2-10,25H,1H3,(H2,24,30)
InChIKeyYJYBSOLRGZFEDV-UHFFFAOYSA-N
MW547.28 g/mol
LogP4.25
Rot. Bonds6

About 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide (PubChem CID 154662818) has the molecular formula C21H15FIN5O4 and a molecular weight of 547.28 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide
PubChem CID154662818
Molecular FormulaC21H15FIN5O4
Molecular Weight547.28 g/mol
Exact Mass547.02
IUPAC Name2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(N)=O)c(Oc2cccc3c2ccn3N=O)cc1=O
InChIInChI=1S/C21H15FIN5O4/c1-27-18(29)10-17(32-16-4-2-3-15-12(16)7-8-28(15)26-31)19(20(24)30)21(27)25-14-6-5-11(23)9-13(14)22/h2-10,25H,1H3,(H2,24,30)
InChIKeyYJYBSOLRGZFEDV-UHFFFAOYSA-N
XLogP4.25
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.28
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-iodoanilino)-4-(1H-indol-4-yloxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 154662807
2-(2-fluoro-4-iodoanilino)-1-methyl-4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)phenoxy]-6-oxopyridine-3-carboxamide
CID 175207880
ethane;2-(2-fluoro-4-methylanilino)-4-(3-methoxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 144833136
4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 155040675
2-(2-fluoro-4-iodoanilino)-4-(3-methoxy-2-methylphenoxy)-N-[(4-methoxyphenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 118041867
2-(2-fluoro-4-methylanilino)-1-methyl-4-[(4-methyl-3-pyridinyl)oxy]-6-oxopyridine-3-carboxamide
CID 144833184
4-(3-acetyl-2-methylphenoxy)-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide;4-[3-(2-cyclopropylacetyl)-2-methylphenoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide;2-(2-fluoro-4-iodoanilino)-1-methyl-4-[2-methyl-3-[(3R)-oxolan-3-yl]oxyphenoxy]-6-oxopyridine-3-carboxamide;2-(2-fluoro-4-iodoanilino)-1-methyl-4-(2-methyl-3-propanoylphenoxy)-6-oxopyridine-3-carboxamide
CID 158414426
ethane;2-(2-fluoro-4-methylanilino)-1-methyl-4-[2-methyl-3-(oxolan-3-yloxy)phenoxy]-6-oxopyridine-3-carboxamide
CID 144833298
2-(2-fluoro-4-iodoanilino)-4-(3-hydroxy-2-methylphenoxy)-1-methyl-6-oxopyridine-3-carboxamide;1-(2-fluoro-4-iodophenyl)-5-(3-hydroxy-2-methylphenoxy)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
CID 158830046
4-(2,3-dimethylphenoxy)-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide;5-(2,3-dimethylphenoxy)-1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methylpyrido[2,3-d]pyrimidine-2,4,7-trione;[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
CID 160668130
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
4-[(2-fluoro-4-iodoanilino)methoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 91604554

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide (CID 154662818) is 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(N)=O)c(Oc2cccc3c2ccn3N=O)cc1=O.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide?
The InChIKey is YJYBSOLRGZFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FIN5O4/c1-27-18(29)10-17(32-16-4-2-3-15-12(16)7-8-28(15)26-31)19(20(24)30)21(27)25-14-6-5-11(23)9-13(14)22/h2-10,25H,1H3,(H2,24,30).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide has a molecular weight of 547.28 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-1-methyl-4-(1-nitrosoindol-4-yl)oxy-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 154662818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).