(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide

C24H16FN5O3 — CID 154860521

IUPAC(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)/C=C/C(=O)Nc2ccc3[nH]ncc3c2)cc1F
InChIInChI=1S/C24H16FN5O3/c25-19-12-18(6-8-22(19)33-21-4-2-1-3-15(21)13-26)29-24(32)10-9-23(31)28-17-5-7-20-16(11-17)14-27-30-20/h1-12,14H,(H,27,30)(H,28,31)(H,29,32)/b10-9+
InChIKeyHXVZEPIWHVOKPN-MDZDMXLPSA-N
MW441.42 g/mol
LogP4.50
Rot. Bonds6

About (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide

(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide (PubChem CID 154860521) has the molecular formula C24H16FN5O3 and a molecular weight of 441.42 g/mol. Its IUPAC name is (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide
PubChem CID154860521
Molecular FormulaC24H16FN5O3
Molecular Weight441.42 g/mol
Exact Mass441.12
IUPAC Name(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)/C=C/C(=O)Nc2ccc3[nH]ncc3c2)cc1F
InChIInChI=1S/C24H16FN5O3/c25-19-12-18(6-8-22(19)33-21-4-2-1-3-15(21)13-26)29-24(32)10-9-23(31)28-17-5-7-20-16(11-17)14-27-30-20/h1-12,14H,(H,27,30)(H,28,31)(H,29,32)/b10-9+
InChIKeyHXVZEPIWHVOKPN-MDZDMXLPSA-N
XLogP4.50
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-cyanophenoxy)-3-fluorophenyl]-2-(1H-indazol-5-yl)acetamide
CID 166221555
(E)-3-(4-chlorophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 17164818
2-fluoro-N-(1H-indazol-5-yl)benzamide
CID 5078247
(E)-3-(4-aminophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 115343051
N-(1H-indazol-5-yl)-2-phenoxybenzamide
CID 117073693
2-(2-chlorophenoxy)-N-(1H-indazol-5-yl)acetamide
CID 17165269
N-naphthalen-2-yl-1H-indazole-5-carboxamide
CID 69422881
2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
CID 133332520
2-(1-bromonaphthalen-2-yl)oxy-N-(1H-indazol-5-yl)acetamide
CID 55599649
2-fluoro-N-(1H-indazol-5-yl)-4-methylbenzamide
CID 79771081
N-[4-[(6-amino-1H-indazol-5-yl)oxy]-3-fluorophenyl]-6-methyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 59159924
3-fluoro-N-(1H-indazol-6-yl)-4-methoxybenzamide
CID 36561598

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide?
The IUPAC name of (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide (CID 154860521) is (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide is N#Cc1ccccc1Oc1ccc(NC(=O)/C=C/C(=O)Nc2ccc3[nH]ncc3c2)cc1F.
What is the InChIKey of (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide?
The InChIKey is HXVZEPIWHVOKPN-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H16FN5O3/c25-19-12-18(6-8-22(19)33-21-4-2-1-3-15(21)13-26)29-24(32)10-9-23(31)28-17-5-7-20-16(11-17)14-27-30-20/h1-12,14H,(H,27,30)(H,28,31)(H,29,32)/b10-9+.
What are the key properties of (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide?
(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide has a molecular weight of 441.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide is sourced from PubChem (CID 154860521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).