2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid

C32H37FN2O3 — CID 126590251

IUPAC2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCCC3)CC2)c1CC(=O)O
InChIInChI=1S/C32H37FN2O3/c1-22-28(21-29(36)37)31(35-18-16-32(17-19-35)14-3-4-15-32)30(23(2)34-22)25-7-11-27(12-8-25)38-20-13-24-5-9-26(33)10-6-24/h5-12H,3-4,13-21H2,1-2H3,(H,36,37)
InChIKeyATJBGAXDFBVFDV-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.91
Rot. Bonds8

About 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 126590251) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
PubChem CID126590251
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Name2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCCC3)CC2)c1CC(=O)O
InChIInChI=1S/C32H37FN2O3/c1-22-28(21-29(36)37)31(35-18-16-32(17-19-35)14-3-4-15-32)30(23(2)34-22)25-7-11-27(12-8-25)38-20-13-24-5-9-26(33)10-6-24/h5-12H,3-4,13-21H2,1-2H3,(H,36,37)
InChIKeyATJBGAXDFBVFDV-UHFFFAOYSA-N
XLogP6.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid
CID 126590095
2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 145258102
2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 126582082
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,3,5,6-tetrafluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
CID 138497875
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-hydroxyethylamino)methyl]-2-methyl-3-pyridinyl]acetic acid
CID 126582272
(2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126573852
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid
CID 126582047
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid
CID 135216418
propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126574130
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
CID 138497862
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(1,3-oxazol-4-ylmethylamino)methyl]-3-pyridinyl]acetic acid
CID 126582045
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145258067

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 126590251) is 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCCC3)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The InChIKey is ATJBGAXDFBVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-22-28(21-29(36)37)31(35-18-16-32(17-19-35)14-3-4-15-32)30(23(2)34-22)25-7-11-27(12-8-25)38-20-13-24-5-9-26(33)10-6-24/h5-12H,3-4,13-21H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 516.66 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126590251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).