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

C19H19ClFN5O3 — CID 46230889

IUPAC3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(C)c2)no1
InChIInChI=1S/C19H19ClFN5O3/c1-9-5-12(8-22-17(9)10(2)23-19(27)26(4)28)14-6-13(20)7-15(21)16(14)18-24-11(3)29-25-18/h5-8,10,28H,1-4H3,(H,23,27)/t10-/m1/s1
InChIKeyVFLDGGJDJRVSKG-SNVBAGLBSA-N
MW419.84 g/mol
LogP4.30
Rot. Bonds4

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

3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (PubChem CID 46230889) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
PubChem CID46230889
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(C)c2)no1
InChIInChI=1S/C19H19ClFN5O3/c1-9-5-12(8-22-17(9)10(2)23-19(27)26(4)28)14-6-13(20)7-15(21)16(14)18-24-11(3)29-25-18/h5-8,10,28H,1-4H3,(H,23,27)/t10-/m1/s1
InChIKeyVFLDGGJDJRVSKG-SNVBAGLBSA-N
XLogP4.30
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.30
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'}

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

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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-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11477390
(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
9-Chloro-7-(2-fluorophenyl)-N-methyl-5H-pyrimido[5,4-d][2]benzazepine-2-acetamide
CID 13225524
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (CID 46230889) is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(C)c2)no1.
What is the InChIKey of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The InChIKey is VFLDGGJDJRVSKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c1-9-5-12(8-22-17(9)10(2)23-19(27)26(4)28)14-6-13(20)7-15(21)16(14)18-24-11(3)29-25-18/h5-8,10,28H,1-4H3,(H,23,27)/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea has a molecular weight of 419.84 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 46230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).