[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid

C19H18BFN4O3 — CID 131735817

IUPAC[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(B(O)O)cnc3N)cc2)c1
InChIInChI=1S/C19H18BFN4O3/c1-11-2-7-16(21)17(8-11)25-19(26)24-14-5-3-12(4-6-14)15-9-13(20(27)28)10-23-18(15)22/h2-10,27-28H,1H3,(H2,22,23)(H2,24,25,26)
InChIKeyHENUTJSTZJVGEK-UHFFFAOYSA-N
MW380.19 g/mol
LogP2.10
Rot. Bonds4

About [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid

[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid (PubChem CID 131735817) has the molecular formula C19H18BFN4O3 and a molecular weight of 380.19 g/mol. Its IUPAC name is [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
PubChem CID131735817
Molecular FormulaC19H18BFN4O3
Molecular Weight380.19 g/mol
Exact Mass380.15
IUPAC Name[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(B(O)O)cnc3N)cc2)c1
InChIInChI=1S/C19H18BFN4O3/c1-11-2-7-16(21)17(8-11)25-19(26)24-14-5-3-12(4-6-14)15-9-13(20(27)28)10-23-18(15)22/h2-10,27-28H,1H3,(H2,22,23)(H2,24,25,26)
InChIKeyHENUTJSTZJVGEK-UHFFFAOYSA-N
XLogP2.10
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 25135144
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
1-[4-[4-amino-7-(2,6-difluoro-3-pyridinyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18451082
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-[3-amino-7-(methoxymethoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11166445
[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid
CID 164858834
1-[4-[4-amino-7-(3-methylphenyl)furo[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 70973555
1-(2-fluoro-5-methylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346848
1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680975

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid (CID 131735817) is [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(B(O)O)cnc3N)cc2)c1.
What is the InChIKey of [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid?
The InChIKey is HENUTJSTZJVGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BFN4O3/c1-11-2-7-16(21)17(8-11)25-19(26)24-14-5-3-12(4-6-14)15-9-13(20(27)28)10-23-18(15)22/h2-10,27-28H,1H3,(H2,22,23)(H2,24,25,26).
What are the key properties of [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid?
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid has a molecular weight of 380.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 131735817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).