[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone

C25H26FN5O — CID 67117124

IUPAC[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone
SMILESCc1ccc(-c2c(F)cccc2C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)nc1
InChIInChI=1S/C25H26FN5O/c1-15-7-8-21(27-12-15)23-19(5-4-6-20(23)26)24(32)30-10-9-18-13-31(22(18)14-30)25-28-16(2)11-17(3)29-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3/t18-,22-/m0/s1
InChIKeyAABLKYIEYIVOLP-AVRDEDQJSA-N
MW431.52 g/mol
LogP3.95
Rot. Bonds3

About [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone

[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone (PubChem CID 67117124) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone
PubChem CID67117124
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone
SMILESCc1ccc(-c2c(F)cccc2C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)nc1
InChIInChI=1S/C25H26FN5O/c1-15-7-8-21(27-12-15)23-19(5-4-6-20(23)26)24(32)30-10-9-18-13-31(22(18)14-30)25-28-16(2)11-17(3)29-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3/t18-,22-/m0/s1
InChIKeyAABLKYIEYIVOLP-AVRDEDQJSA-N
XLogP3.95
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone with MolForge

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Related Compounds

[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
CID 67116931
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
CID 77283420
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone
CID 67116624
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52919571
[5-(3-chlorophenyl)-1,3-oxazol-4-yl]-[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67117017
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920284
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
CID 77283325
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(4-fluoro-1H-pyrazol-5-yl)phenyl]methanone
CID 70981830
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405144
[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283300
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone (CID 67117124) is [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone is Cc1ccc(-c2c(F)cccc2C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)nc1.
What is the InChIKey of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone?
The InChIKey is AABLKYIEYIVOLP-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-15-7-8-21(27-12-15)23-19(5-4-6-20(23)26)24(32)30-10-9-18-13-31(22(18)14-30)25-28-16(2)11-17(3)29-25/h4-8,11-12,18,22H,9-10,13-14H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone?
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone has a molecular weight of 431.52 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone is sourced from PubChem (CID 67117124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).