6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C15H17F3N4O3 — CID 154585749

IUPAC6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1[C@H](O)CN1c1nc(N2C[C@@H](O)[C@@H](O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1
InChIKeyHARCSJOAFSSBOB-FPQWWODTSA-N
MW358.32 g/mol
LogP0.08
Rot. Bonds2

About 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 154585749) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID154585749
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1[C@H](O)CN1c1nc(N2C[C@@H](O)[C@@H](O)C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1
InChIKeyHARCSJOAFSSBOB-FPQWWODTSA-N
XLogP0.08
TPSA103.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 154585749) is 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H](O)[C@@H](O)C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HARCSJOAFSSBOB-FPQWWODTSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1.
What are the key properties of 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 358.32 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 154585749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).