N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide

C22H23FN4O4 — CID 91407408

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2[nH]nc(C=Cc3ccc(F)cc3)c2c1OCCCO)C(N)=O
InChIInChI=1S/C22H23FN4O4/c1-13(21(24)29)25-22(30)16-8-10-18-19(20(16)31-12-2-11-28)17(26-27-18)9-5-14-3-6-15(23)7-4-14/h3-10,13,28H,2,11-12H2,1H3,(H2,24,29)(H,25,30)(H,26,27)/t13-/m0/s1
InChIKeyYZKDMWDRYIORNK-ZDUSSCGKSA-N
MW426.45 g/mol
LogP2.24
Rot. Bonds9

About N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide (PubChem CID 91407408) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide
PubChem CID91407408
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2[nH]nc(C=Cc3ccc(F)cc3)c2c1OCCCO)C(N)=O
InChIInChI=1S/C22H23FN4O4/c1-13(21(24)29)25-22(30)16-8-10-18-19(20(16)31-12-2-11-28)17(26-27-18)9-5-14-3-6-15(23)7-4-14/h3-10,13,28H,2,11-12H2,1H3,(H2,24,29)(H,25,30)(H,26,27)/t13-/m0/s1
InChIKeyYZKDMWDRYIORNK-ZDUSSCGKSA-N
XLogP2.24
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(3-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 91114407
3-[2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-1H-indazole-5-carboxylic acid
CID 68930611
3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide
CID 59797305
3-[2-(4-fluorophenyl)ethenyl]-N-(2-hydroxyethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628047
3-[2-(4-fluorophenyl)ethenyl]-4-hydroxy-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1H-indazole-5-carboxamide
CID 136629913
2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid
CID 68928279
3-[(E)-2-(4-fluorophenyl)ethenyl]-4-(2-hydroxyethoxy)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2H-indazole-5-carboxamide
CID 135987909
3-[2-(4-fluorophenyl)ethenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
CID 90963822
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(1H-pyrrol-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91101370
N-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 90916059
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-piperidin-4-yl-1H-indazole-5-carboxamide
CID 72628015
N-[2-(cyclohexylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 68935587

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide (CID 91407408) is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide is C[C@H](NC(=O)c1ccc2[nH]nc(C=Cc3ccc(F)cc3)c2c1OCCCO)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide?
The InChIKey is YZKDMWDRYIORNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-13(21(24)29)25-22(30)16-8-10-18-19(20(16)31-12-2-11-28)17(26-27-18)9-5-14-3-6-15(23)7-4-14/h3-10,13,28H,2,11-12H2,1H3,(H2,24,29)(H,25,30)(H,26,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[2-(4-fluorophenyl)ethenyl]-4-(3-hydroxypropoxy)-1H-indazole-5-carboxamide is sourced from PubChem (CID 91407408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).