4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid

C30H33F2NO4 — CID 90764964

IUPAC4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
SMILESCOc1cc(-c2ccc(COc3cc(F)cc(CCCC(=O)O)c3)cc2C2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C30H33F2NO4/c1-30(2)11-5-7-26(30)24-14-20(9-10-23(24)25-16-28(36-3)33-17-27(25)32)18-37-22-13-19(12-21(31)15-22)6-4-8-29(34)35/h9-10,12-17,26H,4-8,11,18H2,1-3H3,(H,34,35)
InChIKeyIQTJZJSZMRCDKC-UHFFFAOYSA-N
MW509.59 g/mol
LogP7.32
Rot. Bonds10

About 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid

4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid (PubChem CID 90764964) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
PubChem CID90764964
Molecular FormulaC30H33F2NO4
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
SMILESCOc1cc(-c2ccc(COc3cc(F)cc(CCCC(=O)O)c3)cc2C2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C30H33F2NO4/c1-30(2)11-5-7-26(30)24-14-20(9-10-23(24)25-16-28(36-3)33-17-27(25)32)18-37-22-13-19(12-21(31)15-22)6-4-8-29(34)35/h9-10,12-17,26H,4-8,11,18H2,1-3H3,(H,34,35)
InChIKeyIQTJZJSZMRCDKC-UHFFFAOYSA-N
XLogP7.32
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 59590774
2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 59590754
(1'R,5R)-3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[6,7-dihydrocyclopenta[c]pyridine-5,2'-cyclopropane]-1'-carboxylic acid
CID 90655863
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 161390570
(1'S,3R)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914972
5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 77445170
(1'S,3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-fluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 70901392
5-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112832
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?
The IUPAC name of 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid (CID 90764964) is 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?
The canonical SMILES for 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid is COc1cc(-c2ccc(COc3cc(F)cc(CCCC(=O)O)c3)cc2C2CCCC2(C)C)c(F)cn1.
What is the InChIKey of 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?
The InChIKey is IQTJZJSZMRCDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-30(2)11-5-7-26(30)24-14-20(9-10-23(24)25-16-28(36-3)33-17-27(25)32)18-37-22-13-19(12-21(31)15-22)6-4-8-29(34)35/h9-10,12-17,26H,4-8,11,18H2,1-3H3,(H,34,35).
What are the key properties of 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid?
4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid has a molecular weight of 509.59 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid is sourced from PubChem (CID 90764964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).