[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C24H33F3N4O3 — CID 58305888

IUPAC[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](C)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H33F3N4O3/c1-23(5-3-15(9-23)7-16-4-6-34-14-19(16)33-2)22(32)31-13-17-8-18(31)12-30(17)21-11-28-10-20(29-21)24(25,26)27/h10-11,15-19H,3-9,12-14H2,1-2H3/t15-,16+,17+,18+,19+,23-/m0/s1
InChIKeyVQMYEUOCAWGIFY-FZDZWECPSA-N
MW482.55 g/mol
LogP3.53
Rot. Bonds5

About [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305888) has the molecular formula C24H33F3N4O3 and a molecular weight of 482.55 g/mol. Its IUPAC name is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305888
Molecular FormulaC24H33F3N4O3
Molecular Weight482.55 g/mol
Exact Mass482.25
IUPAC Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](C)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H33F3N4O3/c1-23(5-3-15(9-23)7-16-4-6-34-14-19(16)33-2)22(32)31-13-17-8-18(31)12-30(17)21-11-28-10-20(29-21)24(25,26)27/h10-11,15-19H,3-9,12-14H2,1-2H3/t15-,16+,17+,18+,19+,23-/m0/s1
InChIKeyVQMYEUOCAWGIFY-FZDZWECPSA-N
XLogP3.53
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305888) is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](C)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is VQMYEUOCAWGIFY-FZDZWECPSA-N. The full InChI is InChI=1S/C24H33F3N4O3/c1-23(5-3-15(9-23)7-16-4-6-34-14-19(16)33-2)22(32)31-13-17-8-18(31)12-30(17)21-11-28-10-20(29-21)24(25,26)27/h10-11,15-19H,3-9,12-14H2,1-2H3/t15-,16+,17+,18+,19+,23-/m0/s1.
What are the key properties of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 482.55 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-methylcyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).