2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

C13H15F3N4O — CID 79875890

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C(F)(F)F)nc1N1CC2CNCC2C1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10-2-1-9(11(17)21)12(19-10)20-5-7-3-18-4-8(7)6-20/h1-2,7-8,18H,3-6H2,(H2,17,21)
InChIKeyMGXFYQGLQVYKED-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.85
Rot. Bonds2

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 79875890) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID79875890
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C(F)(F)F)nc1N1CC2CNCC2C1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)10-2-1-9(11(17)21)12(19-10)20-5-7-3-18-4-8(7)6-20/h1-2,7-8,18H,3-6H2,(H2,17,21)
InChIKeyMGXFYQGLQVYKED-UHFFFAOYSA-N
XLogP0.85
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 79875890) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is NC(=O)c1ccc(C(F)(F)F)nc1N1CC2CNCC2C1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MGXFYQGLQVYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)10-2-1-9(11(17)21)12(19-10)20-5-7-3-18-4-8(7)6-20/h1-2,7-8,18H,3-6H2,(H2,17,21).
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 300.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 79875890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).