[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C14H16F3N3O — CID 102679783

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)10-3-4-11(19-6-10)13(21)20-7-9-2-1-5-18-12(9)8-20/h3-4,6,9,12,18H,1-2,5,7-8H2/t9-,12+/m0/s1
InChIKeyZJGCRUFCQXMRMY-JOYOIKCWSA-N
MW299.30 g/mol
LogP1.92
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 102679783) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID102679783
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)10-3-4-11(19-6-10)13(21)20-7-9-2-1-5-18-12(9)8-20/h3-4,6,9,12,18H,1-2,5,7-8H2/t9-,12+/m0/s1
InChIKeyZJGCRUFCQXMRMY-JOYOIKCWSA-N
XLogP1.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 102679783) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)cn1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is ZJGCRUFCQXMRMY-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)10-3-4-11(19-6-10)13(21)20-7-9-2-1-5-18-12(9)8-20/h3-4,6,9,12,18H,1-2,5,7-8H2/t9-,12+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 299.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 102679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).