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

C17H16BrFN4O — CID 163353324

IUPAC(5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC2CN(c3ccc(F)cn3)CC2C1
InChIInChI=1S/C17H16BrFN4O/c18-14-3-11(4-20-5-14)17(24)23-9-12-7-22(8-13(12)10-23)16-2-1-15(19)6-21-16/h1-6,12-13H,7-10H2
InChIKeyUXSZQOWJOBXJAH-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.59
Rot. Bonds2

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

(5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 163353324) has the molecular formula C17H16BrFN4O and a molecular weight of 391.24 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID163353324
Molecular FormulaC17H16BrFN4O
Molecular Weight391.24 g/mol
Exact Mass390.05
IUPAC Name(5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC2CN(c3ccc(F)cn3)CC2C1
InChIInChI=1S/C17H16BrFN4O/c18-14-3-11(4-20-5-14)17(24)23-9-12-7-22(8-13(12)10-23)16-2-1-15(19)6-21-16/h1-6,12-13H,7-10H2
InChIKeyUXSZQOWJOBXJAH-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 163353324) is (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1cncc(Br)c1)N1CC2CN(c3ccc(F)cn3)CC2C1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is UXSZQOWJOBXJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O/c18-14-3-11(4-20-5-14)17(24)23-9-12-7-22(8-13(12)10-23)16-2-1-15(19)6-21-16/h1-6,12-13H,7-10H2.
What are the key properties of (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 391.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[2-(5-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 163353324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).