[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C24H34F3N5O3 — CID 141264466

IUPAC[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILES[2H]CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H34F3N5O3/c1-3-23(6-4-15(9-23)29-18-5-7-35-14-19(18)34-2)22(33)32-13-16-8-17(32)12-31(16)21-11-28-10-20(30-21)24(25,26)27/h10-11,15-19,29H,3-9,12-14H2,1-2H3/t15-,16+,17+,18+,19-,23+/m1/s1/i2D
InChIKeyZQDKDWNMZDLTIN-IQZUTJQOSA-N
MW498.57 g/mol
LogP2.63
Rot. Bonds7

About [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 141264466) has the molecular formula C24H34F3N5O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID141264466
Molecular FormulaC24H34F3N5O3
Molecular Weight498.57 g/mol
Exact Mass498.27
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILES[2H]CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1
InChIInChI=1S/C24H34F3N5O3/c1-3-23(6-4-15(9-23)29-18-5-7-35-14-19(18)34-2)22(33)32-13-16-8-17(32)12-31(16)21-11-28-10-20(30-21)24(25,26)27/h10-11,15-19,29H,3-9,12-14H2,1-2H3/t15-,16+,17+,18+,19-,23+/m1/s1/i2D
InChIKeyZQDKDWNMZDLTIN-IQZUTJQOSA-N
XLogP2.63
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-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,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 141264466) is [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is [2H]CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC)(C(=O)N2C[C@@H]3C[C@H]2CN3c2cncc(C(F)(F)F)n2)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ZQDKDWNMZDLTIN-IQZUTJQOSA-N. The full InChI is InChI=1S/C24H34F3N5O3/c1-3-23(6-4-15(9-23)29-18-5-7-35-14-19(18)34-2)22(33)32-13-16-8-17(32)12-31(16)21-11-28-10-20(30-21)24(25,26)27/h10-11,15-19,29H,3-9,12-14H2,1-2H3/t15-,16+,17+,18+,19-,23+/m1/s1/i2D.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 498.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-(deuteriomethoxy)oxan-4-yl]amino]-1-ethylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 141264466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).