(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol

C22H24ClFN4O4 — CID 127036243

IUPAC(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol
SMILESCc1cc(-c2nc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)no2)cc(NC(C)C)n1
InChIInChI=1S/C22H24ClFN4O4/c1-11(2)25-20-7-13(6-12(3)26-20)22-27-21(28-32-22)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1
InChIKeyLOCYVZXAJOVCKR-PKOBYXMFSA-N
MW462.91 g/mol
LogP4.25
Rot. Bonds7

About (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol

(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol (PubChem CID 127036243) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol
PubChem CID127036243
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol
SMILESCc1cc(-c2nc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)no2)cc(NC(C)C)n1
InChIInChI=1S/C22H24ClFN4O4/c1-11(2)25-20-7-13(6-12(3)26-20)22-27-21(28-32-22)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1
InChIKeyLOCYVZXAJOVCKR-PKOBYXMFSA-N
XLogP4.25
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
CID 127036057
(3R,4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]oxolan-3-ol
CID 127036244
(4S)-4-[[2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
CID 127036262
(5R)-5-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-2-one
CID 127037056
(5S)-5-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-2-one
CID 127037196
(5R)-5-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]pyrrolidin-2-one
CID 127037451
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol
CID 124171493
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-methyl-5-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol
CID 124171494
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol
CID 127029506
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-ol
CID 127035166
1-[(3R)-3-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]morpholin-4-yl]ethanone
CID 127036194
(4S)-4-[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-2-one
CID 127036241

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol?
The IUPAC name of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol (CID 127036243) is (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol?
The canonical SMILES for (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol is Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4OCC[C@@H]4O)cc3Cl)no2)cc(NC(C)C)n1.
What is the InChIKey of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol?
The InChIKey is LOCYVZXAJOVCKR-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c1-11(2)25-20-7-13(6-12(3)26-20)22-27-21(28-32-22)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1.
What are the key properties of (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol?
(2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol has a molecular weight of 462.91 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 127036243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).