(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H40FN3O3 — CID 118909503

IUPAC(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2cccc(-c3cn4c(N5CCC(C)(C)CC5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc4n3)c2)c(F)c1
InChIInChI=1S/C34H40FN3O3/c1-21-11-12-25(26(35)17-21)23-9-8-10-24(19-23)27-20-38-28(36-27)18-22(2)29(30(32(39)40)41-33(3,4)5)31(38)37-15-13-34(6,7)14-16-37/h8-12,17-20,30H,13-16H2,1-7H3,(H,39,40)/t30-/m0/s1
InChIKeyZUMSNDSQLPPYOZ-PMERELPUSA-N
MW557.71 g/mol
LogP7.99
Rot. Bonds6

About (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118909503) has the molecular formula C34H40FN3O3 and a molecular weight of 557.71 g/mol. Its IUPAC name is (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118909503
Molecular FormulaC34H40FN3O3
Molecular Weight557.71 g/mol
Exact Mass557.31
IUPAC Name(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2cccc(-c3cn4c(N5CCC(C)(C)CC5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc4n3)c2)c(F)c1
InChIInChI=1S/C34H40FN3O3/c1-21-11-12-25(26(35)17-21)23-9-8-10-24(19-23)27-20-38-28(36-27)18-22(2)29(30(32(39)40)41-33(3,4)5)31(38)37-15-13-34(6,7)14-16-37/h8-12,17-20,30H,13-16H2,1-7H3,(H,39,40)/t30-/m0/s1
InChIKeyZUMSNDSQLPPYOZ-PMERELPUSA-N
XLogP7.99
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[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-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118909503) is (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2cccc(-c3cn4c(N5CCC(C)(C)CC5)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc4n3)c2)c(F)c1.
What is the InChIKey of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZUMSNDSQLPPYOZ-PMERELPUSA-N. The full InChI is InChI=1S/C34H40FN3O3/c1-21-11-12-25(26(35)17-21)23-9-8-10-24(19-23)27-20-38-28(36-27)18-22(2)29(30(32(39)40)41-33(3,4)5)31(38)37-15-13-34(6,7)14-16-37/h8-12,17-20,30H,13-16H2,1-7H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 557.71 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4,4-dimethylpiperidin-1-yl)-2-[3-(2-fluoro-4-methylphenyl)phenyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118909503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).