(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

C22H22F2N6O3S — CID 163201921

IUPAC(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESCN1CC(CF)(S(=O)(=O)c2ccc(-c3ccc(C4=NO[C@@H](Cn5ccnn5)C4)cc3F)cn2)C1
InChIInChI=1S/C22H22F2N6O3S/c1-29-13-22(12-23,14-29)34(31,32)21-5-3-16(10-25-21)18-4-2-15(8-19(18)24)20-9-17(33-27-20)11-30-7-6-26-28-30/h2-8,10,17H,9,11-14H2,1H3/t17-/m1/s1
InChIKeyUTWLXXXZTBHWBM-QGZVFWFLSA-N
MW488.52 g/mol
LogP2.10
Rot. Bonds7

About (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 163201921) has the molecular formula C22H22F2N6O3S and a molecular weight of 488.52 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
PubChem CID163201921
Molecular FormulaC22H22F2N6O3S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESCN1CC(CF)(S(=O)(=O)c2ccc(-c3ccc(C4=NO[C@@H](Cn5ccnn5)C4)cc3F)cn2)C1
InChIInChI=1S/C22H22F2N6O3S/c1-29-13-22(12-23,14-29)34(31,32)21-5-3-16(10-25-21)18-4-2-15(8-19(18)24)20-9-17(33-27-20)11-30-7-6-26-28-30/h2-8,10,17H,9,11-14H2,1H3/t17-/m1/s1
InChIKeyUTWLXXXZTBHWBM-QGZVFWFLSA-N
XLogP2.10
TPSA102.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole with MolForge

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Related Compounds

[(5R)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 155466595
(5R)-3-[3-fluoro-4-[2-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59749414
(5R)-3-[3-fluoro-4-[3-(3-methylazetidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 155466603
(5R)-3-[3-fluoro-4-[6-[(5S)-5-(methylaminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11662407
3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 59749439
3-[3-fluoro-4-[6-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-methylmorpholine
CID 143143123
3-[3-fluoro-4-[6-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 73445534
(5R)-3-[3-fluoro-4-[6-[(5S)-5-(2,2,4,4-tetramethylpentan-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 90686320
[3-[5-[2-fluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate
CID 18443013
3-[3-fluoro-4-[2-fluoro-4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59749498
(5R)-3-[3-fluoro-4-[6-[5-(1-hydroxycyclopentyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58653741
(5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174500528

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (CID 163201921) is (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is CN1CC(CF)(S(=O)(=O)c2ccc(-c3ccc(C4=NO[C@@H](Cn5ccnn5)C4)cc3F)cn2)C1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is UTWLXXXZTBHWBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F2N6O3S/c1-29-13-22(12-23,14-29)34(31,32)21-5-3-16(10-25-21)18-4-2-15(8-19(18)24)20-9-17(33-27-20)11-30-7-6-26-28-30/h2-8,10,17H,9,11-14H2,1H3/t17-/m1/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 488.52 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 163201921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).