[(1S,3S)-1-(2,2-difluoroethyl)-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

C25H33F5N4O3 — CID 58305937

IUPAC[(1S,3S)-1-(2,2-difluoroethyl)-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
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H33F5N4O3/c1-36-19-14-37-5-3-16(19)6-15-2-4-24(8-15,9-21(26)27)23(35)34-13-17-7-18(34)12-33(17)22-11-31-10-20(32-22)25(28,29)30/h10-11,15-19,21H,2-9,12-14H2,1H3/t15-,16+,17+,18+,19+,24-/m0/s1
InChIKeyOMWCLJVBULBWGP-VREOXNTFSA-N
MW532.55 g/mol
LogP4.17
Rot. Bonds7

About [(1S,3S)-1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 58305937) has the molecular formula C25H33F5N4O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is [(1S,3S)-1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 CID58305937
Molecular FormulaC25H33F5N4O3
Molecular Weight532.55 g/mol
Exact Mass532.25
IUPAC Name[(1S,3S)-1-(2,2-difluoroethyl)-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
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H33F5N4O3/c1-36-19-14-37-5-3-16(19)6-15-2-4-24(8-15,9-21(26)27)23(35)34-13-17-7-18(34)12-33(17)22-11-31-10-20(32-22)25(28,29)30/h10-11,15-19,21H,2-9,12-14H2,1H3/t15-,16+,17+,18+,19+,24-/m0/s1
InChIKeyOMWCLJVBULBWGP-VREOXNTFSA-N
XLogP4.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3S)-1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 58305937) is [(1S,3S)-1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cncc(C(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3S)-1-(2,2-difluoroethyl)-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 OMWCLJVBULBWGP-VREOXNTFSA-N. The full InChI is InChI=1S/C25H33F5N4O3/c1-36-19-14-37-5-3-16(19)6-15-2-4-24(8-15,9-21(26)27)23(35)34-13-17-7-18(34)12-33(17)22-11-31-10-20(32-22)25(28,29)30/h10-11,15-19,21H,2-9,12-14H2,1H3/t15-,16+,17+,18+,19+,24-/m0/s1.
What are the key properties of [(1S,3S)-1-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 532.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-(2,2-difluoroethyl)-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 58305937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).