[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone

C24H20FN5O2 — CID 123761688

IUPAC[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone
SMILES[C-]#[N+]c1ccc(-c2ncccn2)c(C(=O)N2C3CC3CC[C@H]2COc2ccc(F)cn2)c1
InChIInChI=1S/C24H20FN5O2/c1-26-17-5-7-19(23-27-9-2-10-28-23)20(12-17)24(31)30-18(6-3-15-11-21(15)30)14-32-22-8-4-16(25)13-29-22/h2,4-5,7-10,12-13,15,18,21H,3,6,11,14H2/t15?,18-,21?/m0/s1
InChIKeyNGJKTSOCWKVELI-GFBDMGBSSA-N
MW429.46 g/mol
LogP4.30
Rot. Bonds5

About [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone

[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123761688) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123761688
Molecular FormulaC24H20FN5O2
Molecular Weight429.46 g/mol
Exact Mass429.16
IUPAC Name[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone
SMILES[C-]#[N+]c1ccc(-c2ncccn2)c(C(=O)N2C3CC3CC[C@H]2COc2ccc(F)cn2)c1
InChIInChI=1S/C24H20FN5O2/c1-26-17-5-7-19(23-27-9-2-10-28-23)20(12-17)24(31)30-18(6-3-15-11-21(15)30)14-32-22-8-4-16(25)13-29-22/h2,4-5,7-10,12-13,15,18,21H,3,6,11,14H2/t15?,18-,21?/m0/s1
InChIKeyNGJKTSOCWKVELI-GFBDMGBSSA-N
XLogP4.30
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone with MolForge

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Related Compounds

[(1R,3S,6S)-3-[(5-chloro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 71747177
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412113
[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
[(1R,3S,6S)-3-[[(5-chloro-2-pyridinyl)amino]methyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 71746655
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-quinolin-8-ylmethanone
CID 90442498
3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
CID 118867994
[(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
[(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
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939524
[(2S,5R)-2-[(2,4-difluorophenoxy)methyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130318707
[(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
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone (CID 123761688) is [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone is [C-]#[N+]c1ccc(-c2ncccn2)c(C(=O)N2C3CC3CC[C@H]2COc2ccc(F)cn2)c1.
What is the InChIKey of [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is NGJKTSOCWKVELI-GFBDMGBSSA-N. The full InChI is InChI=1S/C24H20FN5O2/c1-26-17-5-7-19(23-27-9-2-10-28-23)20(12-17)24(31)30-18(6-3-15-11-21(15)30)14-32-22-8-4-16(25)13-29-22/h2,4-5,7-10,12-13,15,18,21H,3,6,11,14H2/t15?,18-,21?/m0/s1.
What are the key properties of [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone?
[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 429.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[4.1.0]heptan-2-yl]-(5-isocyano-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123761688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).