[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H25F2N3O2 — CID 130318707

IUPAC[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CC[C@H]2CC[C@@H]3COc2ccc(F)cc2F)c1
InChIInChI=1S/C26H25F2N3O2/c1-16-3-8-20(25-29-11-2-12-30-25)21(13-16)26(32)31-19-6-4-17(23(31)9-7-19)15-33-24-10-5-18(27)14-22(24)28/h2-3,5,8,10-14,17,19,23H,4,6-7,9,15H2,1H3/t17-,19-,23?/m1/s1
InChIKeyRTYNEBIORQXXBF-AVUCRCDLSA-N
MW449.50 g/mol
LogP5.19
Rot. Bonds5

About [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 130318707) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID130318707
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CC[C@H]2CC[C@@H]3COc2ccc(F)cc2F)c1
InChIInChI=1S/C26H25F2N3O2/c1-16-3-8-20(25-29-11-2-12-30-25)21(13-16)26(32)31-19-6-4-17(23(31)9-7-19)15-33-24-10-5-18(27)14-22(24)28/h2-3,5,8,10-14,17,19,23H,4,6-7,9,15H2,1H3/t17-,19-,23?/m1/s1
InChIKeyRTYNEBIORQXXBF-AVUCRCDLSA-N
XLogP5.19
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412113
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
[(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone
CID 163789147
ethyl (2S)-8-azabicyclo[3.2.1]octane-2-carboxylate;ethyl (2S)-8-(5-methyl-2-pyrimidin-2-ylbenzoyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;2-fluoropyridine;[(2S)-2-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone;5-methyl-2-pyrimidin-2-ylbenzoic acid;(5-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-(pyridin-2-yloxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 160687827
[2-[(4-fluorophenoxy)methyl]-8-bicyclo[3.2.1]octanyl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 154627568
tert-butyl (1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;bis(tert-butyl (2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate);(1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;(1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;bis((2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane);(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane;5-methyl-2-pyrimidin-2-ylbenzoic acid
CID 161185374
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
[(2R)-3,3-difluoro-2-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 166810468
[(3S)-3-(hydroxymethyl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 144913687
[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90412085
[(1S)-4-[(dimethyl-λ3-iodanyl)methyl]-1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 145260083

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 130318707) is [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C3CC[C@H]2CC[C@@H]3COc2ccc(F)cc2F)c1.
What is the InChIKey of [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is RTYNEBIORQXXBF-AVUCRCDLSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-16-3-8-20(25-29-11-2-12-30-25)21(13-16)26(32)31-19-6-4-17(23(31)9-7-19)15-33-24-10-5-18(27)14-22(24)28/h2-3,5,8,10-14,17,19,23H,4,6-7,9,15H2,1H3/t17-,19-,23?/m1/s1.
What are the key properties of [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 449.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 130318707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).