(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H44FN3O4 — CID 163359806

IUPAC(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c(-c3ccc(OCCc4ccc(F)cc4)cc3)c2n1
InChIInChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1
InChIKeyZXUYTEAXOFIVGG-YTTGMZPUSA-N
MW601.76 g/mol
LogP7.95
Rot. Bonds9

About (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 163359806) has the molecular formula C36H44FN3O4 and a molecular weight of 601.76 g/mol. Its IUPAC name is (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID163359806
Molecular FormulaC36H44FN3O4
Molecular Weight601.76 g/mol
Exact Mass601.33
IUPAC Name(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c(-c3ccc(OCCc4ccc(F)cc4)cc3)c2n1
InChIInChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1
InChIKeyZXUYTEAXOFIVGG-YTTGMZPUSA-N
XLogP7.95
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-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-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 163359806) is (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c(-c3ccc(OCCc4ccc(F)cc4)cc3)c2n1.
What is the InChIKey of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZXUYTEAXOFIVGG-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 601.76 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 163359806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).