(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid

C26H31FN2O3 — CID 151491215

IUPAC(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(CF)nn(CC(C)C)c3c2C)cc1
InChIInChI=1S/C26H31FN2O3/c1-5-6-20(13-25(30)31)19-7-10-22(11-8-19)32-16-21-9-12-23-24(14-27)28-29(15-17(2)3)26(23)18(21)4/h5-12,17,20H,13-16H2,1-4H3,(H,30,31)/t20-/m1/s1
InChIKeyPOMUQQHKHSXLLF-HXUWFJFHSA-N
MW438.54 g/mol
LogP6.18
Rot. Bonds10

About (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid

(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid (PubChem CID 151491215) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
PubChem CID151491215
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
SMILESCC=C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(CF)nn(CC(C)C)c3c2C)cc1
InChIInChI=1S/C26H31FN2O3/c1-5-6-20(13-25(30)31)19-7-10-22(11-8-19)32-16-21-9-12-23-24(14-27)28-29(15-17(2)3)26(23)18(21)4/h5-12,17,20H,13-16H2,1-4H3,(H,30,31)/t20-/m1/s1
InChIKeyPOMUQQHKHSXLLF-HXUWFJFHSA-N
XLogP6.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid with MolForge

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Related Compounds

(3S)-3-[4-[[7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid
CID 150674301
3-[4-[[3-(methoxymethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90142912
(3S)-3-[4-[(3-fluoro-1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-enoic acid
CID 151356301
3-(4-hydroxyphenyl)hex-4-enoic acid
CID 68735439
3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid
CID 163577604
3-[4-[[1-[(2,6-difluorophenyl)methyl]-7-methylindol-6-yl]methoxy]phenyl]butanoic acid
CID 90142862
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
(3S)-3-[4-[(1-cyclopentylindazol-5-yl)methoxy]phenyl]hex-4-enoic acid
CID 150288929
ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 141479673
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
(3S)-3-[4-[[4-[[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479703

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid?
The IUPAC name of (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid (CID 151491215) is (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid is CC=C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(CF)nn(CC(C)C)c3c2C)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid?
The InChIKey is POMUQQHKHSXLLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-5-6-20(13-25(30)31)19-7-10-22(11-8-19)32-16-21-9-12-23-24(14-27)28-29(15-17(2)3)26(23)18(21)4/h5-12,17,20H,13-16H2,1-4H3,(H,30,31)/t20-/m1/s1.
What are the key properties of (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid?
(3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid has a molecular weight of 438.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(fluoromethyl)-7-methyl-1-(2-methylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-enoic acid is sourced from PubChem (CID 151491215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).