3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide

C25H22FN3O3 — CID 90729103

IUPAC3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(C=Cc3cccc(F)c3)c12
InChIInChI=1S/C25H22FN3O3/c1-32-24-19(25(31)27-22(15-30)17-7-3-2-4-8-17)11-13-21-23(24)20(28-29-21)12-10-16-6-5-9-18(26)14-16/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1
InChIKeyJYHJSEORHWWDRG-JOCHJYFZSA-N
MW431.47 g/mol
LogP4.34
Rot. Bonds7

About 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide

3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 90729103) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID90729103
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(C=Cc3cccc(F)c3)c12
InChIInChI=1S/C25H22FN3O3/c1-32-24-19(25(31)27-22(15-30)17-7-3-2-4-8-17)11-13-21-23(24)20(28-29-21)12-10-16-6-5-9-18(26)14-16/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1
InChIKeyJYHJSEORHWWDRG-JOCHJYFZSA-N
XLogP4.34
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137349251
6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-N-(4-morpholin-4-ylphenyl)-1H-indazole-5-carboxamide
CID 137631316
N-Benzyl-6-Hydroxy-N-Methyl-3-(3-Methylbenzyl)-1h-Indazole-5-Carboxamide
CID 135566719
N-(cyclopropyl(phenyl)methyl)-3-(4-((1-methylpiperidin-4-yl)oxy)phenyl)-1H-indazole-5-carboxamide
CID 89509708
N-[(4-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630303
6-hydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630304
N-[(3-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630306
N-[(4-chloro-3-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630307
N-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630316
N-[(3,4-difluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630318
3-benzyl-6-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630323
3-benzyl-N-[(4-ethylphenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630324

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (CID 90729103) is 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(C=Cc3cccc(F)c3)c12.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is JYHJSEORHWWDRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-32-24-19(25(31)27-22(15-30)17-7-3-2-4-8-17)11-13-21-23(24)20(28-29-21)12-10-16-6-5-9-18(26)14-16/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1.
What are the key properties of 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 90729103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).