1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C25H28BFN4O3 — CID 131735816

IUPAC1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cnc3N)cc2)c1
InChIInChI=1S/C25H28BFN4O3/c1-15-6-11-20(27)21(12-15)31-23(32)30-18-9-7-16(8-10-18)19-13-17(14-29-22(19)28)26-33-24(2,3)25(4,5)34-26/h6-14H,1-5H3,(H2,28,29)(H2,30,31,32)
InChIKeyDFYOFNHNKPQJOJ-UHFFFAOYSA-N
MW462.33 g/mol
LogP4.72
Rot. Bonds4

About 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 131735816) has the molecular formula C25H28BFN4O3 and a molecular weight of 462.33 g/mol. Its IUPAC name is 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID131735816
Molecular FormulaC25H28BFN4O3
Molecular Weight462.33 g/mol
Exact Mass462.22
IUPAC Name1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cnc3N)cc2)c1
InChIInChI=1S/C25H28BFN4O3/c1-15-6-11-20(27)21(12-15)31-23(32)30-18-9-7-16(8-10-18)19-13-17(14-29-22(19)28)26-33-24(2,3)25(4,5)34-26/h6-14H,1-5H3,(H2,28,29)(H2,30,31,32)
InChIKeyDFYOFNHNKPQJOJ-UHFFFAOYSA-N
XLogP4.72
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 131735816) is 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(B4OC(C)(C)C(C)(C)O4)cnc3N)cc2)c1.
What is the InChIKey of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is DFYOFNHNKPQJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BFN4O3/c1-15-6-11-20(27)21(12-15)31-23(32)30-18-9-7-16(8-10-18)19-13-17(14-29-22(19)28)26-33-24(2,3)25(4,5)34-26/h6-14H,1-5H3,(H2,28,29)(H2,30,31,32).
What are the key properties of 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 462.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 131735816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).