2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H44FN3O5 — CID 146373534

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(CCOc2ncc(-c3cnc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2F)cc1C
InChIInChI=1S/C34H44FN3O5/c1-21-17-23(9-10-27(21)41-8)11-16-42-31-26(35)18-24(19-37-31)25-20-36-22(2)28(30(32(39)40)43-33(3,4)5)29(25)38-14-12-34(6,7)13-15-38/h9-10,17-20,30H,11-16H2,1-8H3,(H,39,40)
InChIKeyCRGITIADCJUGRO-UHFFFAOYSA-N
MW593.74 g/mol
LogP7.10
Rot. Bonds10

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373534) has the molecular formula C34H44FN3O5 and a molecular weight of 593.74 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146373534
Molecular FormulaC34H44FN3O5
Molecular Weight593.74 g/mol
Exact Mass593.33
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(CCOc2ncc(-c3cnc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2F)cc1C
InChIInChI=1S/C34H44FN3O5/c1-21-17-23(9-10-27(21)41-8)11-16-42-31-26(35)18-24(19-37-31)25-20-36-22(2)28(30(32(39)40)43-33(3,4)5)29(25)38-14-12-34(6,7)13-15-38/h9-10,17-20,30H,11-16H2,1-8H3,(H,39,40)
InChIKeyCRGITIADCJUGRO-UHFFFAOYSA-N
XLogP7.10
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-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 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373534) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(CCOc2ncc(-c3cnc(C)c(C(OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2F)cc1C.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CRGITIADCJUGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O5/c1-21-17-23(9-10-27(21)41-8)11-16-42-31-26(35)18-24(19-37-31)25-20-36-22(2)28(30(32(39)40)43-33(3,4)5)29(25)38-14-12-34(6,7)13-15-38/h9-10,17-20,30H,11-16H2,1-8H3,(H,39,40).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 593.74 g/mol, XLogP of 7.10, 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-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).