[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid

C18H15BFN7O3 — CID 145205668

IUPAC[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
SMILESNC(=O)c1cccc2c(-c3ncc(B(O)O)c(NCc4cccc(F)c4)n3)nnn12
InChIInChI=1S/C18H15BFN7O3/c20-11-4-1-3-10(7-11)8-22-17-12(19(29)30)9-23-18(24-17)15-13-5-2-6-14(16(21)28)27(13)26-25-15/h1-7,9,29-30H,8H2,(H2,21,28)(H,22,23,24)
InChIKeyWRFVBVREUQJURV-UHFFFAOYSA-N
MW407.17 g/mol
LogP-0.28
Rot. Bonds6

About [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid

[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid (PubChem CID 145205668) has the molecular formula C18H15BFN7O3 and a molecular weight of 407.17 g/mol. Its IUPAC name is [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
PubChem CID145205668
Molecular FormulaC18H15BFN7O3
Molecular Weight407.17 g/mol
Exact Mass407.13
IUPAC Name[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
SMILESNC(=O)c1cccc2c(-c3ncc(B(O)O)c(NCc4cccc(F)c4)n3)nnn12
InChIInChI=1S/C18H15BFN7O3/c20-11-4-1-3-10(7-11)8-22-17-12(19(29)30)9-23-18(24-17)15-13-5-2-6-14(16(21)28)27(13)26-25-15/h1-7,9,29-30H,8H2,(H2,21,28)(H,22,23,24)
InChIKeyWRFVBVREUQJURV-UHFFFAOYSA-N
XLogP-0.28
TPSA151.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205343
[3-[[[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205197
[3-[[[6-carbamoyl-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205664
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205828
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
[3-[[[4-(7-carbamoylpyrazolo[1,5-a]pyridin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755853
[4-(benzylamino)-2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-5-yl]boronic acid
CID 145205215
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206167
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205628
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083

Frequently Asked Questions

What is the IUPAC name of [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid (CID 145205668) is [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid is NC(=O)c1cccc2c(-c3ncc(B(O)O)c(NCc4cccc(F)c4)n3)nnn12.
What is the InChIKey of [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
The InChIKey is WRFVBVREUQJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BFN7O3/c20-11-4-1-3-10(7-11)8-22-17-12(19(29)30)9-23-18(24-17)15-13-5-2-6-14(16(21)28)27(13)26-25-15/h1-7,9,29-30H,8H2,(H2,21,28)(H,22,23,24).
What are the key properties of [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid?
[2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid has a molecular weight of 407.17 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 145205668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).