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

C18H17ClFN5O3 — CID 90747098

IUPAC3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(Cl)cccc2-c2cnc(C(C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H17ClFN5O3/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)
InChIKeyJLKURFCEVYZTSN-UHFFFAOYSA-N
MW405.82 g/mol
LogP3.99
Rot. Bonds4

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

3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (PubChem CID 90747098) has the molecular formula C18H17ClFN5O3 and a molecular weight of 405.82 g/mol. Its IUPAC name is 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
PubChem CID90747098
Molecular FormulaC18H17ClFN5O3
Molecular Weight405.82 g/mol
Exact Mass405.10
IUPAC Name3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(Cl)cccc2-c2cnc(C(C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H17ClFN5O3/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)
InChIKeyJLKURFCEVYZTSN-UHFFFAOYSA-N
XLogP3.99
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.99
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

1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039135
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-carboxamide
CID 57382967
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
CID 57382878
5-amino-N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-carboxamide
CID 57382965
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide
CID 57382877
3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
CID 87468214
3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea
CID 70858850
1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea
CID 70858951
1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 90904829
N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 57382796
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 11489283
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (CID 90747098) is 3-[1-[5-[3-chloro-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-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is Cc1nc(-c2c(Cl)cccc2-c2cnc(C(C)NC(=O)N(C)O)c(F)c2)no1.
What is the InChIKey of 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The InChIKey is JLKURFCEVYZTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3/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).
What are the key properties of 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea has a molecular weight of 405.82 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 90747098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).