2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H49FN4O4 — CID 135206928

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nn(-c2nc(C)c(C(OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)c(C)c1C
InChIInChI=1S/C39H49FN4O4/c1-24-25(2)42-44(27(24)4)36-33(29-12-16-31(17-13-29)47-23-18-28-10-14-30(40)15-11-28)34(43-21-19-39(8,9)20-22-43)32(26(3)41-36)35(37(45)46)48-38(5,6)7/h10-17,35H,18-23H2,1-9H3,(H,45,46)
InChIKeyCTDKVKKBTBMCPX-UHFFFAOYSA-N
MW656.84 g/mol
LogP8.50
Rot. Bonds10

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206928) has the molecular formula C39H49FN4O4 and a molecular weight of 656.84 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206928
Molecular FormulaC39H49FN4O4
Molecular Weight656.84 g/mol
Exact Mass656.37
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nn(-c2nc(C)c(C(OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)c(C)c1C
InChIInChI=1S/C39H49FN4O4/c1-24-25(2)42-44(27(24)4)36-33(29-12-16-31(17-13-29)47-23-18-28-10-14-30(40)15-11-28)34(43-21-19-39(8,9)20-22-43)32(26(3)41-36)35(37(45)46)48-38(5,6)7/h10-17,35H,18-23H2,1-9H3,(H,45,46)
InChIKeyCTDKVKKBTBMCPX-UHFFFAOYSA-N
XLogP8.50
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[6-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572159
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373557
2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206422
2-[6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752340
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-prop-1-ynyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752298
2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752347
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572040
2-[4-(4-fluoro-4-methylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123303843
2-[6-[(4,4-dimethylcyclohexyl)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752275
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206487
(2S)-2-[6-(1-cyclopropylpyrazol-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207049
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(formamidomethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206928) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nn(-c2nc(C)c(C(OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)c(C)c1C.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CTDKVKKBTBMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN4O4/c1-24-25(2)42-44(27(24)4)36-33(29-12-16-31(17-13-29)47-23-18-28-10-14-30(40)15-11-28)34(43-21-19-39(8,9)20-22-43)32(26(3)41-36)35(37(45)46)48-38(5,6)7/h10-17,35H,18-23H2,1-9H3,(H,45,46).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 656.84 g/mol, XLogP of 8.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).