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

C33H42FN3O5 — CID 146277247

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(OCCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cn2)cc1F
InChIInChI=1S/C33H42FN3O5/c1-21-8-10-24(18-26(21)34)40-16-17-41-27-11-9-23(19-36-27)25-20-35-22(2)28(30(31(38)39)42-32(3,4)5)29(25)37-14-12-33(6,7)13-15-37/h8-11,18-20,30H,12-17H2,1-7H3,(H,38,39)/t30-/m0/s1
InChIKeyOXGKUHZOARWMCX-PMERELPUSA-N
MW579.71 g/mol
LogP6.92
Rot. Bonds10

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277247) has the molecular formula C33H42FN3O5 and a molecular weight of 579.71 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146277247
Molecular FormulaC33H42FN3O5
Molecular Weight579.71 g/mol
Exact Mass579.31
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(OCCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cn2)cc1F
InChIInChI=1S/C33H42FN3O5/c1-21-8-10-24(18-26(21)34)40-16-17-41-27-11-9-23(19-36-27)25-20-35-22(2)28(30(31(38)39)42-32(3,4)5)29(25)37-14-12-33(6,7)13-15-37/h8-11,18-20,30H,12-17H2,1-7H3,(H,38,39)/t30-/m0/s1
InChIKeyOXGKUHZOARWMCX-PMERELPUSA-N
XLogP6.92
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)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 (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277247) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(OCCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cn2)cc1F.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OXGKUHZOARWMCX-PMERELPUSA-N. The full InChI is InChI=1S/C33H42FN3O5/c1-21-8-10-24(18-26(21)34)40-16-17-41-27-11-9-23(19-36-27)25-20-35-22(2)28(30(31(38)39)42-32(3,4)5)29(25)37-14-12-33(6,7)13-15-37/h8-11,18-20,30H,12-17H2,1-7H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.71 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).