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

C17H14ClF2N5O3 — CID 46230834

IUPAC3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C17H14ClF2N5O3/c1-8-23-16(24-28-8)15-11(4-10(18)5-13(15)20)9-3-12(19)14(21-6-9)7-22-17(26)25(2)27/h3-6,27H,7H2,1-2H3,(H,22,26)
InChIKeyWKXLUCPCJXJXAJ-UHFFFAOYSA-N
MW409.78 g/mol
LogP3.57
Rot. Bonds4

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

3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea (PubChem CID 46230834) has the molecular formula C17H14ClF2N5O3 and a molecular weight of 409.78 g/mol. Its IUPAC name is 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
PubChem CID46230834
Molecular FormulaC17H14ClF2N5O3
Molecular Weight409.78 g/mol
Exact Mass409.08
IUPAC Name3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C17H14ClF2N5O3/c1-8-23-16(24-28-8)15-11(4-10(18)5-13(15)20)9-3-12(19)14(21-6-9)7-22-17(26)25(2)27/h3-6,27H,7H2,1-2H3,(H,22,26)
InChIKeyWKXLUCPCJXJXAJ-UHFFFAOYSA-N
XLogP3.57
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.57
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
(R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 44580742
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea
CID 46216675
(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
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 46230939
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclopentyl-1-hydroxyurea
CID 46230941
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(1,3-difluoropropan-2-yl)-1-hydroxyurea
CID 46230990
(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
(R)-3-(1-(3-fluoro-5-(3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)pyridin-2-yl)ethyl)-1-hydroxy-1-methylurea
CID 46230836
1-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-hydroxyurea
CID 46230892
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
CID 46230893
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea
CID 46230989

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea (CID 46230834) is 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(C)O)c(F)c2)no1.
What is the InChIKey of 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
The InChIKey is WKXLUCPCJXJXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O3/c1-8-23-16(24-28-8)15-11(4-10(18)5-13(15)20)9-3-12(19)14(21-6-9)7-22-17(26)25(2)27/h3-6,27H,7H2,1-2H3,(H,22,26).
What are the key properties of 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea has a molecular weight of 409.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 46230834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).