(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C17H19FN4O4 — CID 71226914

IUPAC(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1ncccc1Oc1ncnc(O[C@H]2CCN(C(=O)O)C[C@@H]2F)c1C
InChIInChI=1S/C17H19FN4O4/c1-10-15(25-13-4-3-6-19-11(13)2)20-9-21-16(10)26-14-5-7-22(17(23)24)8-12(14)18/h3-4,6,9,12,14H,5,7-8H2,1-2H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyJRAALEZGTCVQHB-JSGCOSHPSA-N
MW362.36 g/mol
LogP2.75
Rot. Bonds4

About (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 71226914) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID71226914
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1ncccc1Oc1ncnc(O[C@H]2CCN(C(=O)O)C[C@@H]2F)c1C
InChIInChI=1S/C17H19FN4O4/c1-10-15(25-13-4-3-6-19-11(13)2)20-9-21-16(10)26-14-5-7-22(17(23)24)8-12(14)18/h3-4,6,9,12,14H,5,7-8H2,1-2H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyJRAALEZGTCVQHB-JSGCOSHPSA-N
XLogP2.75
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-5-methylpyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 67154099
[(2R)-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95728340
dicyclopropylmethyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414747
8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
CID 58415079
propyl 3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414734
tert-butyl 4-[6-(6,7-dihydroimidazo[1,2-b]pyrazol-5-yl)-5-methylpyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate
CID 67154080
(1-methylcyclopropyl) 4-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-5-methylpyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylate
CID 67154148
(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid
CID 118665612
(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 175815286
tert-butyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate);4-chloro-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine
CID 157104411
4-(2,3-dimethylphenoxy)-3-hydroxypiperidine-1-carboxylic acid
CID 69056858
(3R,4R)-4-ethoxy-1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]pyrrolidin-3-ol
CID 133260538

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 71226914) is (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is Cc1ncccc1Oc1ncnc(O[C@H]2CCN(C(=O)O)C[C@@H]2F)c1C.
What is the InChIKey of (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is JRAALEZGTCVQHB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-10-15(25-13-4-3-6-19-11(13)2)20-9-21-16(10)26-14-5-7-22(17(23)24)8-12(14)18/h3-4,6,9,12,14H,5,7-8H2,1-2H3,(H,23,24)/t12-,14-/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 71226914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).