2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C24H32FN3O3 — CID 135216339

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cnc(OCC(C)C)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C24H32FN3O3/c1-15(2)14-31-23-20(25)10-17(12-27-23)19-13-26-16(3)18(11-21(29)30)22(19)28-8-6-24(4,5)7-9-28/h10,12-13,15H,6-9,11,14H2,1-5H3,(H,29,30)
InChIKeyCYHQHKUJFMPJMA-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.88
Rot. Bonds7

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216339) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
PubChem CID135216339
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cnc(OCC(C)C)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C24H32FN3O3/c1-15(2)14-31-23-20(25)10-17(12-27-23)19-13-26-16(3)18(11-21(29)30)22(19)28-8-6-24(4,5)7-9-28/h10,12-13,15H,6-9,11,14H2,1-5H3,(H,29,30)
InChIKeyCYHQHKUJFMPJMA-UHFFFAOYSA-N
XLogP4.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 135216339) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2cnc(OCC(C)C)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is CYHQHKUJFMPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-15(2)14-31-23-20(25)10-17(12-27-23)19-13-26-16(3)18(11-21(29)30)22(19)28-8-6-24(4,5)7-9-28/h10,12-13,15H,6-9,11,14H2,1-5H3,(H,29,30).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 429.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).