(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone

C25H27FN4O3 — CID 87054963

IUPAC(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIInChI=1S/C25H27FN4O3/c1-16-7-9-18(33-23-21(25(2,3)32)6-4-11-29-23)15-30(16)24(31)20-14-17(26)8-10-19(20)22-27-12-5-13-28-22/h4-6,8,10-14,16,18,32H,7,9,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyLFAXAMHRVSAQKL-SJLPKXTDSA-N
MW450.51 g/mol
LogP3.98
Rot. Bonds5

About (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone

(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone (PubChem CID 87054963) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone
PubChem CID87054963
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIInChI=1S/C25H27FN4O3/c1-16-7-9-18(33-23-21(25(2,3)32)6-4-11-29-23)15-30(16)24(31)20-14-17(26)8-10-19(20)22-27-12-5-13-28-22/h4-6,8,10-14,16,18,32H,7,9,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyLFAXAMHRVSAQKL-SJLPKXTDSA-N
XLogP3.98
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

3-methoxy-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 118435980
methyl 2-[(3R,6R)-1-[5-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate
CID 118142523
2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 71526207
methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
CID 90110929
[(2R)-5-[[3-(hydroxymethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144739519
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 121305901
[(2R,5R)-5-[[3-[(1S)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055212
[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055211
2-[2-(1-aminopiperidin-3-yl)oxy-3-pyridinyl]propan-2-ol
CID 144739553
[(2R,5R)-2-methyl-5-[3-(trifluoromethyl)imidazo[1,2-a]pyrazin-8-yl]oxypiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 121439874
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118127466
[(2R,5R)-5-imidazo[1,2-a]pyrazin-8-yloxy-2-methylpiperidin-1-yl]-(2-propylphenyl)methanone
CID 121439352

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone (CID 87054963) is (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1cc(F)ccc1-c1ncccn1.
What is the InChIKey of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone?
The InChIKey is LFAXAMHRVSAQKL-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16-7-9-18(33-23-21(25(2,3)32)6-4-11-29-23)15-30(16)24(31)20-14-17(26)8-10-19(20)22-27-12-5-13-28-22/h4-6,8,10-14,16,18,32H,7,9,15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone?
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone has a molecular weight of 450.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 87054963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).