2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile

C15H18FN3 — CID 139021546

IUPAC2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
SMILESCN1CC[C@@H]2CN(c3cccc(F)c3C#N)C[C@@H]2C1
InChIInChI=1S/C15H18FN3/c1-18-6-5-11-9-19(10-12(11)8-18)15-4-2-3-14(16)13(15)7-17/h2-4,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1
InChIKeySTVQSTWHOIUZGU-NEPJUHHUSA-N
MW259.33 g/mol
LogP2.09
Rot. Bonds1

About 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile

2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile (PubChem CID 139021546) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
PubChem CID139021546
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
SMILESCN1CC[C@@H]2CN(c3cccc(F)c3C#N)C[C@@H]2C1
InChIInChI=1S/C15H18FN3/c1-18-6-5-11-9-19(10-12(11)8-18)15-4-2-3-14(16)13(15)7-17/h2-4,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1
InChIKeySTVQSTWHOIUZGU-NEPJUHHUSA-N
XLogP2.09
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile (CID 139021546) is 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile is CN1CC[C@@H]2CN(c3cccc(F)c3C#N)C[C@@H]2C1.
What is the InChIKey of 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile?
The InChIKey is STVQSTWHOIUZGU-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18FN3/c1-18-6-5-11-9-19(10-12(11)8-18)15-4-2-3-14(16)13(15)7-17/h2-4,11-12H,5-6,8-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile?
2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 139021546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).