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

C25H35F3N4O3 — CID 58305943

IUPAC[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC[C@]1(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C25H35F3N4O3/c1-3-24(6-4-16(10-24)8-17-5-7-35-15-20(17)34-2)23(33)32-14-18-9-19(32)13-31(18)22-12-29-11-21(30-22)25(26,27)28/h11-12,16-20H,3-10,13-15H2,1-2H3/t16-,17+,18+,19+,20+,24-/m0/s1
InChIKeyOQXLDQCWDSWBKR-YHVPBLTESA-N
MW496.57 g/mol
LogP3.92
Rot. Bonds6

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

[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305943) has the molecular formula C25H35F3N4O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305943
Molecular FormulaC25H35F3N4O3
Molecular Weight496.57 g/mol
Exact Mass496.27
IUPAC Name[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC[C@]1(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C25H35F3N4O3/c1-3-24(6-4-16(10-24)8-17-5-7-35-15-20(17)34-2)23(33)32-14-18-9-19(32)13-31(18)22-12-29-11-21(30-22)25(26,27)28/h11-12,16-20H,3-10,13-15H2,1-2H3/t16-,17+,18+,19+,20+,24-/m0/s1
InChIKeyOQXLDQCWDSWBKR-YHVPBLTESA-N
XLogP3.92
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(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)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305943) is [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(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)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CC[C@]1(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)CC[C@@H](C[C@H]2CCOC[C@H]2OC)C1.
What is the InChIKey of [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is OQXLDQCWDSWBKR-YHVPBLTESA-N. The full InChI is InChI=1S/C25H35F3N4O3/c1-3-24(6-4-16(10-24)8-17-5-7-35-15-20(17)34-2)23(33)32-14-18-9-19(32)13-31(18)22-12-29-11-21(30-22)25(26,27)28/h11-12,16-20H,3-10,13-15H2,1-2H3/t16-,17+,18+,19+,20+,24-/m0/s1.
What are the key properties of [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 496.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).