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

C18H16ClF2N5O3 — CID 46230833

IUPAC3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H16ClF2N5O3/c1-8(23-18(27)26(3)28)16-14(21)4-10(7-22-16)12-5-11(19)6-13(20)15(12)17-24-9(2)29-25-17/h4-8,28H,1-3H3,(H,23,27)/t8-/m1/s1
InChIKeyLFVFDEMVFVGCTK-MRVPVSSYSA-N
MW423.81 g/mol
LogP4.13
Rot. Bonds4

About 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (PubChem CID 46230833) has the molecular formula C18H16ClF2N5O3 and a molecular weight of 423.81 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-fluoro-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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
PubChem CID46230833
Molecular FormulaC18H16ClF2N5O3
Molecular Weight423.81 g/mol
Exact Mass423.09
IUPAC Name3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H16ClF2N5O3/c1-8(23-18(27)26(3)28)16-14(21)4-10(7-22-16)12-5-11(19)6-13(20)15(12)17-24-9(2)29-25-17/h4-8,28H,1-3H3,(H,23,27)/t8-/m1/s1
InChIKeyLFVFDEMVFVGCTK-MRVPVSSYSA-N
XLogP4.13
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 54.13
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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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-fluoro-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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (CID 46230833) is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-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-fluoro-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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The InChIKey is LFVFDEMVFVGCTK-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O3/c1-8(23-18(27)26(3)28)16-14(21)4-10(7-22-16)12-5-11(19)6-13(20)15(12)17-24-9(2)29-25-17/h4-8,28H,1-3H3,(H,23,27)/t8-/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-fluoro-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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea has a molecular weight of 423.81 g/mol, XLogP of 4.13, 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-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 46230833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).