[(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

C27H30FIN4O2 — CID 145260083

IUPAC[(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
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@]3(COc4ccc(F)cn4)CCC3C2CI(C)C)c1
InChIInChI=1S/C27H30FIN4O2/c1-18-5-7-20(25-30-11-4-12-31-25)21(13-18)26(34)33-16-27(10-9-22(27)23(33)14-29(2)3)17-35-24-8-6-19(28)15-32-24/h4-8,11-13,15,22-23H,9-10,14,16-17H2,1-3H3/t22?,23?,27-/m0/s1
InChIKeyQSKPNXRXVRWAOW-GMKWRKAISA-N
MW588.47 g/mol
LogP5.05
Rot. Bonds7

About [(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

[(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 (PubChem CID 145260083) has the molecular formula C27H30FIN4O2 and a molecular weight of 588.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145260083
Molecular FormulaC27H30FIN4O2
Molecular Weight588.47 g/mol
Exact Mass588.14
IUPAC Name[(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
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C[C@]3(COc4ccc(F)cn4)CCC3C2CI(C)C)c1
InChIInChI=1S/C27H30FIN4O2/c1-18-5-7-20(25-30-11-4-12-31-25)21(13-18)26(34)33-16-27(10-9-22(27)23(33)14-29(2)3)17-35-24-8-6-19(28)15-32-24/h4-8,11-13,15,22-23H,9-10,14,16-17H2,1-3H3/t22?,23?,27-/m0/s1
InChIKeyQSKPNXRXVRWAOW-GMKWRKAISA-N
XLogP5.05
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]heptan-3-yl]-N,5-dimethyl-2-pyrimidin-2-ylbenzamide
CID 135127661
N-[(2S)-1-[(5-fluoro-2-pyridinyl)oxymethyl]-2-(2-methylcyclopropyl)cyclobutyl]-5-methyl-2-phenylbenzamide
CID 138738202
CID 163739652
CID 163739652
N-[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]pentyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 143898587
[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azatricyclo[4.3.0.03,7]nonan-2-yl]-(3-methylphenyl)methanone
CID 130329758
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(1H-pyrazol-4-yl)phenyl]methanone
CID 25126519
[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130318707
N-[2-[(5-fluoro-2-pyridinyl)oxymethyl]heptyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 130329578
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
(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90452171
[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone
CID 123761688

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@]3(COc4ccc(F)cn4)CCC3C2CI(C)C)c1.
What is the InChIKey of [(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?
The InChIKey is QSKPNXRXVRWAOW-GMKWRKAISA-N. The full InChI is InChI=1S/C27H30FIN4O2/c1-18-5-7-20(25-30-11-4-12-31-25)21(13-18)26(34)33-16-27(10-9-22(27)23(33)14-29(2)3)17-35-24-8-6-19(28)15-32-24/h4-8,11-13,15,22-23H,9-10,14,16-17H2,1-3H3/t22?,23?,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145260083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).