N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide

C23H25FN4O3 — CID 173122785

IUPACN-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide
SMILESCCCCNC(=O)CNC(=O)c1ccc2n[nH]c(C=Cc3ccc(F)cc3)c2c1OC
InChIInChI=1S/C23H25FN4O3/c1-3-4-13-25-20(29)14-26-23(30)17-10-12-19-21(22(17)31-2)18(27-28-19)11-7-15-5-8-16(24)9-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyLYJSGMZOOQWBKM-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.53
Rot. Bonds9

About N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide

N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide (PubChem CID 173122785) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide
PubChem CID173122785
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide
SMILESCCCCNC(=O)CNC(=O)c1ccc2n[nH]c(C=Cc3ccc(F)cc3)c2c1OC
InChIInChI=1S/C23H25FN4O3/c1-3-4-13-25-20(29)14-26-23(30)17-10-12-19-21(22(17)31-2)18(27-28-19)11-7-15-5-8-16(24)9-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyLYJSGMZOOQWBKM-UHFFFAOYSA-N
XLogP3.53
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-methoxy-3-[2-(4-methoxyphenyl)ethenyl]-2H-indazole-5-carboxamide
CID 173122824
3-[(E)-2-(4-aminophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
CID 135987971
3-[2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628047
3-[(E)-2-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N-[2-hydroxy-3-(2-propoxyethylamino)propyl]-4-methoxy-2H-indazole-5-carboxamide
CID 163983239
N-[2-(cyclohexylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 68935587
N-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-pyridin-2-ylethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-pyridin-3-ylethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(2-pyridin-4-ylethyl)-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(pyridin-4-ylmethyl)-2H-indazole-5-carboxamide
CID 157255865
3-[(E)-2-(4-acetylphenyl)ethenyl]-N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-4-methoxy-2H-indazole-5-carboxamide
CID 135987991
3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide
CID 135987909
N-cyclopropyl-3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-2H-indazole-5-carboxamide
CID 173123144
methyl 3-[2-(6-acetyl-3-pyridinyl)ethenyl]-4-methoxy-2H-indazole-5-carboxylate
CID 173122685
3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-2H-indazole-5-carboxamide
CID 135987956
3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628063

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide?
The IUPAC name of N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide (CID 173122785) is N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide.
What is the SMILES notation for N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide?
The canonical SMILES for N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide is CCCCNC(=O)CNC(=O)c1ccc2n[nH]c(C=Cc3ccc(F)cc3)c2c1OC.
What is the InChIKey of N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide?
The InChIKey is LYJSGMZOOQWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-3-4-13-25-20(29)14-26-23(30)17-10-12-19-21(22(17)31-2)18(27-28-19)11-7-15-5-8-16(24)9-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide?
N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carboxamide is sourced from PubChem (CID 173122785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).