(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

C21H21ClFN5O4 — CID 127036057

IUPAC(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
SMILESCc1cc(-c2nc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1
InChIInChI=1S/C21H21ClFN5O4/c1-10(2)24-18-5-12(4-11(3)25-18)20-27-19(28-32-20)14-6-16(23)17(7-15(14)22)30-8-13-9-31-21(29)26-13/h4-7,10,13H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t13-/m0/s1
InChIKeyQBJCFCYZENEIJY-ZDUSSCGKSA-N
MW461.88 g/mol
LogP4.21
Rot. Bonds7

About (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

(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 (PubChem CID 127036057) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127036057
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name(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
SMILESCc1cc(-c2nc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1
InChIInChI=1S/C21H21ClFN5O4/c1-10(2)24-18-5-12(4-11(3)25-18)20-27-19(28-32-20)14-6-16(23)17(7-15(14)22)30-8-13-9-31-21(29)26-13/h4-7,10,13H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t13-/m0/s1
InChIKeyQBJCFCYZENEIJY-ZDUSSCGKSA-N
XLogP4.21
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2nc(-c3cc(F)c(OC[C@H]4COC(=O)N4)cc3Cl)no2)cc(NC(C)C)n1.
What is the InChIKey of (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?
The InChIKey is QBJCFCYZENEIJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c1-10(2)24-18-5-12(4-11(3)25-18)20-27-19(28-32-20)14-6-16(23)17(7-15(14)22)30-8-13-9-31-21(29)26-13/h4-7,10,13H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127036057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).