(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine

C15H19F3N2 — CID 139545600

IUPAC(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
SMILESCC[C@@]1(C(F)F)C[C@H]2CC[C@@H](c3cncc(F)c3)N2C1
InChIInChI=1S/C15H19F3N2/c1-2-15(14(17)18)6-12-3-4-13(20(12)9-15)10-5-11(16)8-19-7-10/h5,7-8,12-14H,2-4,6,9H2,1H3/t12-,13+,15-/m1/s1
InChIKeyLIVWIUPOSSXUFC-VNHYZAJKSA-N
MW284.32 g/mol
LogP3.79
Rot. Bonds3

About (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine

(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine (PubChem CID 139545600) has the molecular formula C15H19F3N2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
PubChem CID139545600
Molecular FormulaC15H19F3N2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
SMILESCC[C@@]1(C(F)F)C[C@H]2CC[C@@H](c3cncc(F)c3)N2C1
InChIInChI=1S/C15H19F3N2/c1-2-15(14(17)18)6-12-3-4-13(20(12)9-15)10-5-11(16)8-19-7-10/h5,7-8,12-14H,2-4,6,9H2,1H3/t12-,13+,15-/m1/s1
InChIKeyLIVWIUPOSSXUFC-VNHYZAJKSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8S)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
CID 139545560
(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600524
(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
6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
CID 135383114
(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
(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545556
(3S,6R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545555
(3S)-3-(5-fluoro-3-pyridinyl)-6-methyl-6-(2,2,2-trifluoroethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600443
5-[(3R,8R)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600840

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine?
The IUPAC name of (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine (CID 139545600) is (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine.
What is the SMILES notation for (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine?
The canonical SMILES for (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine is CC[C@@]1(C(F)F)C[C@H]2CC[C@@H](c3cncc(F)c3)N2C1.
What is the InChIKey of (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine?
The InChIKey is LIVWIUPOSSXUFC-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H19F3N2/c1-2-15(14(17)18)6-12-3-4-13(20(12)9-15)10-5-11(16)8-19-7-10/h5,7-8,12-14H,2-4,6,9H2,1H3/t12-,13+,15-/m1/s1.
What are the key properties of (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine?
(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine has a molecular weight of 284.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine is sourced from PubChem (CID 139545600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).