5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile

C16H17F2N3O — CID 134600539

IUPAC5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
SMILESCC(F)(F)C1(C)C[C@@H]2CC[C@H](c3cncc(C#N)c3)N2C1=O
InChIInChI=1S/C16H17F2N3O/c1-15(16(2,17)18)6-12-3-4-13(21(12)14(15)22)11-5-10(7-19)8-20-9-11/h5,8-9,12-13H,3-4,6H2,1-2H3/t12-,13+,15?/m0/s1
InChIKeyMWHKRNBONGOLTC-IKCIUXDWSA-N
MW305.33 g/mol
LogP3.05
Rot. Bonds2

About 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile

5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile (PubChem CID 134600539) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
PubChem CID134600539
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
SMILESCC(F)(F)C1(C)C[C@@H]2CC[C@H](c3cncc(C#N)c3)N2C1=O
InChIInChI=1S/C16H17F2N3O/c1-15(16(2,17)18)6-12-3-4-13(21(12)14(15)22)11-5-10(7-19)8-20-9-11/h5,8-9,12-13H,3-4,6H2,1-2H3/t12-,13+,15?/m0/s1
InChIKeyMWHKRNBONGOLTC-IKCIUXDWSA-N
XLogP3.05
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile (CID 134600539) is 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile is CC(F)(F)C1(C)C[C@@H]2CC[C@H](c3cncc(C#N)c3)N2C1=O.
What is the InChIKey of 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile?
The InChIKey is MWHKRNBONGOLTC-IKCIUXDWSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-15(16(2,17)18)6-12-3-4-13(21(12)14(15)22)11-5-10(7-19)8-20-9-11/h5,8-9,12-13H,3-4,6H2,1-2H3/t12-,13+,15?/m0/s1.
What are the key properties of 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile?
5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).