1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one

C20H29F3N4O2 — CID 171100051

IUPAC1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one
SMILESCC(C)(C)CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)7-11-29-10-6-18(28)27-9-5-14-15(27)4-8-26(14)17-13-24-16(12-25-17)20(21,22)23/h12-15H,4-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyHORLHQHQZGULMZ-HUUCEWRRSA-N
MW414.47 g/mol
LogP3.52
Rot. Bonds6

About 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one

1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one (PubChem CID 171100051) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one
PubChem CID171100051
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one
SMILESCC(C)(C)CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H29F3N4O2/c1-19(2,3)7-11-29-10-6-18(28)27-9-5-14-15(27)4-8-26(14)17-13-24-16(12-25-17)20(21,22)23/h12-15H,4-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyHORLHQHQZGULMZ-HUUCEWRRSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 171100003
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 129430447
4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219210
1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 171100058
5-methyl-4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 162145564
6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile
CID 171493522
(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane
CID 144513339
N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-amine;hydrochloride
CID 161351498
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
CID 124826133
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
CID 124799840
1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
CID 125235696

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
The IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one (CID 171100051) is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one is CC(C)(C)CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1cnc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
The InChIKey is HORLHQHQZGULMZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-19(2,3)7-11-29-10-6-18(28)27-9-5-14-15(27)4-8-26(14)17-13-24-16(12-25-17)20(21,22)23/h12-15H,4-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one?
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one has a molecular weight of 414.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one is sourced from PubChem (CID 171100051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).