(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

C22H21FN8O — CID 155466603

IUPAC(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
SMILESCC1(c2nnc3cc(-c4ccc(C5=NO[C@@H](Cn6ccnn6)C5)cc4F)ccn23)CNC1
InChIInChI=1S/C22H21FN8O/c1-22(12-24-13-22)21-27-26-20-9-14(4-6-31(20)21)17-3-2-15(8-18(17)23)19-10-16(32-28-19)11-30-7-5-25-29-30/h2-9,16,24H,10-13H2,1H3/t16-/m1/s1
InChIKeyGADKXEHLBDVMMO-MRXNPFEDSA-N
MW432.46 g/mol
LogP2.18
Rot. Bonds5

About (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

(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 (PubChem CID 155466603) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155466603
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name(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
SMILESCC1(c2nnc3cc(-c4ccc(C5=NO[C@@H](Cn6ccnn6)C5)cc4F)ccn23)CNC1
InChIInChI=1S/C22H21FN8O/c1-22(12-24-13-22)21-27-26-20-9-14(4-6-31(20)21)17-3-2-15(8-18(17)23)19-10-16(32-28-19)11-30-7-5-25-29-30/h2-9,16,24H,10-13H2,1H3/t16-/m1/s1
InChIKeyGADKXEHLBDVMMO-MRXNPFEDSA-N
XLogP2.18
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 59749439
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-[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
3-(3-fluoro-4-piperazin-1-ylphenyl)-5-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1,2-oxazole
CID 142236760
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-(methylaminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11662407
(5R)-3-[4-[6-[(5S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyridin-1-ium-3-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 143143117
(1R,5S)-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 71147960
[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl piperidine-4-carboxylate
CID 58653805
1-O-ethyl 6-O-[[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl] hexanedioate
CID 58758423
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;N-methylethanamine
CID 143143113

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(c2nnc3cc(-c4ccc(C5=NO[C@@H](Cn6ccnn6)C5)cc4F)ccn23)CNC1.
What is the InChIKey of (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?
The InChIKey is GADKXEHLBDVMMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN8O/c1-22(12-24-13-22)21-27-26-20-9-14(4-6-31(20)21)17-3-2-15(8-18(17)23)19-10-16(32-28-19)11-30-7-5-25-29-30/h2-9,16,24H,10-13H2,1H3/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155466603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).