4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid

C30H24F3N3O5 — CID 168755226

IUPAC4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
SMILESCOc1cc(-n2c(C(C)(C)COc3ncccn3)c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)c(F)cc32)ccc1F
InChIInChI=1S/C30H24F3N3O5/c1-30(2,15-41-29-34-11-4-12-35-29)27-23(16-5-7-17(8-6-16)28(38)39)24-21(14-20(32)25(33)26(24)37)36(27)18-9-10-19(31)22(13-18)40-3/h4-14,37H,15H2,1-3H3,(H,38,39)
InChIKeyGXRRZHUQYJLSQW-UHFFFAOYSA-N
MW563.53 g/mol
LogP6.27
Rot. Bonds8

About 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid

4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid (PubChem CID 168755226) has the molecular formula C30H24F3N3O5 and a molecular weight of 563.53 g/mol. Its IUPAC name is 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
PubChem CID168755226
Molecular FormulaC30H24F3N3O5
Molecular Weight563.53 g/mol
Exact Mass563.17
IUPAC Name4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
SMILESCOc1cc(-n2c(C(C)(C)COc3ncccn3)c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)c(F)cc32)ccc1F
InChIInChI=1S/C30H24F3N3O5/c1-30(2,15-41-29-34-11-4-12-35-29)27-23(16-5-7-17(8-6-16)28(38)39)24-21(14-20(32)25(33)26(24)37)36(27)18-9-10-19(31)22(13-18)40-3/h4-14,37H,15H2,1-3H3,(H,38,39)
InChIKeyGXRRZHUQYJLSQW-UHFFFAOYSA-N
XLogP6.27
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
CID 166780232
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
CID 168755230
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
CID 168755222
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
CID 156878944
4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 171072337
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid (CID 168755226) is 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid is COc1cc(-n2c(C(C)(C)COc3ncccn3)c(-c3ccc(C(=O)O)cc3)c3c(O)c(F)c(F)cc32)ccc1F.
What is the InChIKey of 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid?
The InChIKey is GXRRZHUQYJLSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O5/c1-30(2,15-41-29-34-11-4-12-35-29)27-23(16-5-7-17(8-6-16)28(38)39)24-21(14-20(32)25(33)26(24)37)36(27)18-9-10-19(31)22(13-18)40-3/h4-14,37H,15H2,1-3H3,(H,38,39).
What are the key properties of 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid?
4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid has a molecular weight of 563.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 168755226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).