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

C18H16Cl2FN5O3 — CID 46230835

IUPAC3-[(1R)-1-[5-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(Cl)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H16Cl2FN5O3/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
InChIKeyWDZNDOBQLLBTGU-MRVPVSSYSA-N
MW440.26 g/mol
LogP4.64
Rot. Bonds4

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

3-[(1R)-1-[5-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (PubChem CID 46230835) has the molecular formula C18H16Cl2FN5O3 and a molecular weight of 440.26 g/mol. Its IUPAC name is 3-[(1R)-1-[5-[3,5-dichloro-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-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
PubChem CID46230835
Molecular FormulaC18H16Cl2FN5O3
Molecular Weight440.26 g/mol
Exact Mass439.06
IUPAC Name3-[(1R)-1-[5-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
SMILESCc1nc(-c2c(Cl)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1
InChIInChI=1S/C18H16Cl2FN5O3/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
InChIKeyWDZNDOBQLLBTGU-MRVPVSSYSA-N
XLogP4.64
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.64
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
(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
(R)-N-(1-(5-(3,5-dichloro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-ethyl-2-(2,2,2-trifluoroacetyl)hydrazinecarboxamide
CID 46230202
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
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea
CID 46230989
1-(2,2,2-Trifluoro-acetylamino)-cyclopropanecarboxylic acid {(rac)-3-[5-chloro-3-fluoro-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenyl]-6,7-dihydro-5H-[1]pyrindin-7-yl}-amide
CID 60142303
N-((5-(3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)methyl)-1-ethyl-2-(2,2,2-trifluoroacetyl)hydrazinecarboxamide
CID 46230162

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-[3,5-dichloro-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-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea (CID 46230835) is 3-[(1R)-1-[5-[3,5-dichloro-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-[3,5-dichloro-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-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is Cc1nc(-c2c(Cl)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-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
The InChIKey is WDZNDOBQLLBTGU-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O3/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-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea?
3-[(1R)-1-[5-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea has a molecular weight of 440.26 g/mol, XLogP of 4.64, 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-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 46230835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).