[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C22H22BFN6O3 — CID 140755846

IUPAC[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1nnc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C22H22BFN6O3/c1-3-18-21(26-11-13-5-4-6-14(8-13)23(32)33)27-22(29-28-18)30-12(2)7-16-17(20(25)31)9-15(24)10-19(16)30/h4-10,32-33H,3,11H2,1-2H3,(H2,25,31)(H,26,27,29)
InChIKeyWIXJHVBHDQBZAF-UHFFFAOYSA-N
MW448.27 g/mol
LogP1.22
Rot. Bonds7

About [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755846) has the molecular formula C22H22BFN6O3 and a molecular weight of 448.27 g/mol. Its IUPAC name is [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755846
Molecular FormulaC22H22BFN6O3
Molecular Weight448.27 g/mol
Exact Mass448.18
IUPAC Name[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1nnc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C22H22BFN6O3/c1-3-18-21(26-11-13-5-4-6-14(8-13)23(32)33)27-22(29-28-18)30-12(2)7-16-17(20(25)31)9-15(24)10-19(16)30/h4-10,32-33H,3,11H2,1-2H3,(H2,25,31)(H,26,27,29)
InChIKeyWIXJHVBHDQBZAF-UHFFFAOYSA-N
XLogP1.22
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755635
[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755610
1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141378
1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141367
1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141231
1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141236
1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141106
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
1-[4-(benzylamino)-5-(2-methoxyethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141358
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
CID 140755607

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755846) is [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is CCc1nnc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc1NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is WIXJHVBHDQBZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BFN6O3/c1-3-18-21(26-11-13-5-4-6-14(8-13)23(32)33)27-22(29-28-18)30-12(2)7-16-17(20(25)31)9-15(24)10-19(16)30/h4-10,32-33H,3,11H2,1-2H3,(H2,25,31)(H,26,27,29).
What are the key properties of [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 448.27 g/mol, XLogP of 1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).