(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C15H17F3N2O — CID 134600524

IUPAC(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCCC1(C(F)F)C[C@@H]2CC[C@@H](c3cncc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-2-15(13(17)18)6-11-3-4-12(20(11)14(15)21)9-5-10(16)8-19-7-9/h5,7-8,11-13H,2-4,6H2,1H3/t11-,12-,15?/m0/s1
InChIKeySBDQZARMQSKDQH-GYZKLXCISA-N
MW298.31 g/mol
LogP3.32
Rot. Bonds3

About (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 134600524) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID134600524
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESCCC1(C(F)F)C[C@@H]2CC[C@@H](c3cncc(F)c3)N2C1=O
InChIInChI=1S/C15H17F3N2O/c1-2-15(13(17)18)6-11-3-4-12(20(11)14(15)21)9-5-10(16)8-19-7-9/h5,7-8,11-13H,2-4,6H2,1H3/t11-,12-,15?/m0/s1
InChIKeySBDQZARMQSKDQH-GYZKLXCISA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 158700981
(2R,5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 158130953
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 160533249
5-[(3R,8R)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600840
(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600495
(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
CID 139545600
(8S)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
CID 139545560
(3S,6R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545555
(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545556
(3S)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545499
(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545635

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 134600524) is (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is CCC1(C(F)F)C[C@@H]2CC[C@@H](c3cncc(F)c3)N2C1=O.
What is the InChIKey of (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is SBDQZARMQSKDQH-GYZKLXCISA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-15(13(17)18)6-11-3-4-12(20(11)14(15)21)9-5-10(16)8-19-7-9/h5,7-8,11-13H,2-4,6H2,1H3/t11-,12-,15?/m0/s1.
What are the key properties of (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 298.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 134600524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).