[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone

C16H18BrF2N3O — CID 163353266

IUPAC[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C16H18BrF2N3O/c17-13-1-2-14(20-5-13)21-6-11-8-22(9-12(11)7-21)15(23)10-3-16(18,19)4-10/h1-2,5,10-12H,3-4,6-9H2
InChIKeyXDYHACPFZAMGIN-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.78
Rot. Bonds2

About [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone

[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 163353266) has the molecular formula C16H18BrF2N3O and a molecular weight of 386.24 g/mol. Its IUPAC name is [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID163353266
Molecular FormulaC16H18BrF2N3O
Molecular Weight386.24 g/mol
Exact Mass385.06
IUPAC Name[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C16H18BrF2N3O/c17-13-1-2-14(20-5-13)21-6-11-8-22(9-12(11)7-21)15(23)10-3-16(18,19)4-10/h1-2,5,10-12H,3-4,6-9H2
InChIKeyXDYHACPFZAMGIN-UHFFFAOYSA-N
XLogP2.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone (CID 163353266) is [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone is O=C(C1CC(F)(F)C1)N1CC2CN(c3ccc(Br)cn3)CC2C1.
What is the InChIKey of [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is XDYHACPFZAMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2N3O/c17-13-1-2-14(20-5-13)21-6-11-8-22(9-12(11)7-21)15(23)10-3-16(18,19)4-10/h1-2,5,10-12H,3-4,6-9H2.
What are the key properties of [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 386.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 163353266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).