3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea

C18H17F2N5O3 — CID 46230836

IUPAC3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cccc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H17F2N5O3/c1-9(22-18(26)25(3)27)16-14(20)7-11(8-21-16)12-5-4-6-13(19)15(12)17-23-10(2)28-24-17/h4-9,27H,1-3H3,(H,22,26)/t9-/m1/s1
InChIKeyXHEYWMUWFZPSKT-SECBINFHSA-N
MW389.36 g/mol
LogP3.48
Rot. Bonds4

About 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea

3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (PubChem CID 46230836) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
PubChem CID46230836
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cccc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H17F2N5O3/c1-9(22-18(26)25(3)27)16-14(20)7-11(8-21-16)12-5-4-6-13(19)15(12)17-23-10(2)28-24-17/h4-9,27H,1-3H3,(H,22,26)/t9-/m1/s1
InChIKeyXHEYWMUWFZPSKT-SECBINFHSA-N
XLogP3.48
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Propanamide,N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-Methyl-,(2R)-
CID 16726096
N-Hydroxy-N-[1-[4-[4-(4-fluorophenyl)-5-(4-pyridyl)1H-imidazol-2-yl]phenyl]ethyl]urea
CID 18771543
(R)-N-(1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-ethyl-2-(2,2,2-trifluoroacetyl)hydrazinecarboxamide
CID 46230163
N-(2-phenylcyclopropyl)-4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 44232522
4-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-N-(4-(trifluoromethyl)phenyl)piperidine-1-carboxamide
CID 44236320
4-(3-(isoquinolin-1-yl)-1,2,4-oxadiazol-5-yl)-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 45270788
(R)-3-(1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-hydroxy-1-methylurea
CID 46230833
N-[1-[benzyl(methyl)amino]propan-2-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide
CID 71577194
US9670193, 21 (R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-6-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)nicotinamide
CID 73356727
N-[[4-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
CID 70675732
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine
CID 16188589
1-(5-ethylpyridin-2-yl)-N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine
CID 16190039

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (CID 46230836) is 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is Cc1nc(-c2c(F)cccc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1.
What is the InChIKey of 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The InChIKey is XHEYWMUWFZPSKT-SECBINFHSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-9(22-18(26)25(3)27)16-14(20)7-11(8-21-16)12-5-4-6-13(19)15(12)17-23-10(2)28-24-17/h4-9,27H,1-3H3,(H,22,26)/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea has a molecular weight of 389.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-fluoro-5-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 46230836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).