1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea

C19H23BFN3O4 — CID 167531042

IUPAC1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H23BFN3O4/c1-18(2)19(3,4)28-20(27-18)12-9-15(16(26-5)22-11-12)24-17(25)23-14-8-6-7-13(21)10-14/h6-11H,1-5H3,(H2,23,24,25)
InChIKeyKYQXYJOHKIUJNM-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea

1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea (PubChem CID 167531042) has the molecular formula C19H23BFN3O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea
PubChem CID167531042
Molecular FormulaC19H23BFN3O4
Molecular Weight387.22 g/mol
Exact Mass387.18
IUPAC Name1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H23BFN3O4/c1-18(2)19(3,4)28-20(27-18)12-9-15(16(26-5)22-11-12)24-17(25)23-14-8-6-7-13(21)10-14/h6-11H,1-5H3,(H2,23,24,25)
InChIKeyKYQXYJOHKIUJNM-UHFFFAOYSA-N
XLogP3.17
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 56776853
N-(3,5-difluorophenyl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67982664
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide
CID 66800917
1-(3-fluorophenyl)-3-(2-methoxy-4,6-dimethylpyrimidin-5-yl)urea
CID 122302636
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 171392953
2,4-difluorobenzenesulfonyl chloride;2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 159869027
1-(2-amino-5-fluorophenyl)-3-(3-methoxyphenyl)urea
CID 63256964
methyl 5-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzoate
CID 134104777
2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
1-(3-fluorophenyl)-3-[6-(methylamino)-3-pyridinyl]urea
CID 146121634

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea (CID 167531042) is 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea is COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea?
The InChIKey is KYQXYJOHKIUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFN3O4/c1-18(2)19(3,4)28-20(27-18)12-9-15(16(26-5)22-11-12)24-17(25)23-14-8-6-7-13(21)10-14/h6-11H,1-5H3,(H2,23,24,25).
What are the key properties of 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea?
1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea has a molecular weight of 387.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 167531042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).