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

C24H32FN3O3 — CID 135207106

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2cncc(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H32FN3O3/c1-15-19(21(22(29)30)31-23(2,3)4)20(28-9-7-24(5,6)8-10-28)18(14-27-15)16-11-17(25)13-26-12-16/h11-14,21H,7-10H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKeyIOOPOECDRKZUFQ-NRFANRHFSA-N
MW429.54 g/mol
LogP5.16
Rot. Bonds5

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207106) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-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-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135207106
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2cncc(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H32FN3O3/c1-15-19(21(22(29)30)31-23(2,3)4)20(28-9-7-24(5,6)8-10-28)18(14-27-15)16-11-17(25)13-26-12-16/h11-14,21H,7-10H2,1-6H3,(H,29,30)/t21-/m0/s1
InChIKeyIOOPOECDRKZUFQ-NRFANRHFSA-N
XLogP5.16
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373392
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147701000
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206709
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373522
(2S)-2-[5-[6-(2-cyclopropylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277240
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277361
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373443
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-methyl-6-(2-methylpropoxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373562
ethyl (2S)-2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 153328521
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373518
(2S)-2-[5-[6-(cyclobutylmethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277370
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277275

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-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-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207106) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-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-(5-fluoro-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-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cncc(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IOOPOECDRKZUFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-15-19(21(22(29)30)31-23(2,3)4)20(28-9-7-24(5,6)8-10-28)18(14-27-15)16-11-17(25)13-26-12-16/h11-14,21H,7-10H2,1-6H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 429.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).