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

C26H34F5N3O3 — CID 58305871

IUPAC[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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]2CN3c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H34F5N3O3/c1-36-21-15-37-7-4-17(21)8-16-2-5-25(11-16,12-23(27)28)24(35)34-14-19-9-20(34)13-33(19)18-3-6-32-22(10-18)26(29,30)31/h3,6,10,16-17,19-21,23H,2,4-5,7-9,11-15H2,1H3/t16-,17+,19+,20+,21+,25-/m0/s1
InChIKeyFKWWSPBKRDJPFC-MQTFICCGSA-N
MW531.57 g/mol
LogP4.77
Rot. Bonds7

About [(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305871) has the molecular formula C26H34F5N3O3 and a molecular weight of 531.57 g/mol. Its IUPAC name is [(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305871
Molecular FormulaC26H34F5N3O3
Molecular Weight531.57 g/mol
Exact Mass531.25
IUPAC Name[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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]2CN3c2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H34F5N3O3/c1-36-21-15-37-7-4-17(21)8-16-2-5-25(11-16,12-23(27)28)24(35)34-14-19-9-20(34)13-33(19)18-3-6-32-22(10-18)26(29,30)31/h3,6,10,16-17,19-21,23H,2,4-5,7-9,11-15H2,1H3/t16-,17+,19+,20+,21+,25-/m0/s1
InChIKeyFKWWSPBKRDJPFC-MQTFICCGSA-N
XLogP4.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305871) is [(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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]2CN3c2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of [(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is FKWWSPBKRDJPFC-MQTFICCGSA-N. The full InChI is InChI=1S/C26H34F5N3O3/c1-36-21-15-37-7-4-17(21)8-16-2-5-25(11-16,12-23(27)28)24(35)34-14-19-9-20(34)13-33(19)18-3-6-32-22(10-18)26(29,30)31/h3,6,10,16-17,19-21,23H,2,4-5,7-9,11-15H2,1H3/t16-,17+,19+,20+,21+,25-/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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 531.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).