(2S)-2-[6-(2,4-dimethylimidazol-1-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

C38H47FN4O4 — CID 135207102

IUPAC(2S)-2-[6-(2,4-dimethylimidazol-1-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
SMILESCc1cn(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)c(C)n1
InChIInChI=1S/C38H47FN4O4/c1-24-23-43(26(3)40-24)35-32(28-11-15-30(16-12-28)46-22-17-27-9-13-29(39)14-10-27)33(42-20-18-38(7,8)19-21-42)31(25(2)41-35)34(36(44)45)47-37(4,5)6/h9-16,23,34H,17-22H2,1-8H3,(H,44,45)/t34-/m0/s1
InChIKeyQJAYLHWKCURLTN-UMSFTDKQSA-N
MW642.82 g/mol
LogP8.19
Rot. Bonds10

About (2S)-2-[6-(2,4-dimethylimidazol-1-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

(2S)-2-[6-(2,4-dimethylimidazol-1-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 (PubChem CID 135207102) has the molecular formula C38H47FN4O4 and a molecular weight of 642.82 g/mol. Its IUPAC name is (2S)-2-[6-(2,4-dimethylimidazol-1-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.

Molecular Properties

Compound Name(2S)-2-[6-(2,4-dimethylimidazol-1-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
PubChem CID135207102
Molecular FormulaC38H47FN4O4
Molecular Weight642.82 g/mol
Exact Mass642.36
IUPAC Name(2S)-2-[6-(2,4-dimethylimidazol-1-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
SMILESCc1cn(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)c(C)n1
InChIInChI=1S/C38H47FN4O4/c1-24-23-43(26(3)40-24)35-32(28-11-15-30(16-12-28)46-22-17-27-9-13-29(39)14-10-27)33(42-20-18-38(7,8)19-21-42)31(25(2)41-35)34(36(44)45)47-37(4,5)6/h9-16,23,34H,17-22H2,1-8H3,(H,44,45)/t34-/m0/s1
InChIKeyQJAYLHWKCURLTN-UMSFTDKQSA-N
XLogP8.19
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[6-(2,4-dimethylimidazol-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,4-dimethylimidazol-1-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?
The IUPAC name of (2S)-2-[6-(2,4-dimethylimidazol-1-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 135207102) is (2S)-2-[6-(2,4-dimethylimidazol-1-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.
What is the SMILES notation for (2S)-2-[6-(2,4-dimethylimidazol-1-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?
The canonical SMILES for (2S)-2-[6-(2,4-dimethylimidazol-1-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 is Cc1cn(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)c(C)n1.
What is the InChIKey of (2S)-2-[6-(2,4-dimethylimidazol-1-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?
The InChIKey is QJAYLHWKCURLTN-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H47FN4O4/c1-24-23-43(26(3)40-24)35-32(28-11-15-30(16-12-28)46-22-17-27-9-13-29(39)14-10-27)33(42-20-18-38(7,8)19-21-42)31(25(2)41-35)34(36(44)45)47-37(4,5)6/h9-16,23,34H,17-22H2,1-8H3,(H,44,45)/t34-/m0/s1.
What are the key properties of (2S)-2-[6-(2,4-dimethylimidazol-1-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?
(2S)-2-[6-(2,4-dimethylimidazol-1-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 has a molecular weight of 642.82 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(2,4-dimethylimidazol-1-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 is sourced from PubChem (CID 135207102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).