[3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid

C19H17BF3N3O3 — CID 162682503

IUPAC[3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3OCC3(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C19H17BF3N3O3/c21-19(22,23)18(5-6-18)10-29-17-4-2-12(20(27)28)8-14(17)11-1-3-13-15(24)9-25-26-16(13)7-11/h1-4,7-9,27-28H,5-6,10H2,(H2,24,26)
InChIKeyCXTIBCUYLLJCJO-UHFFFAOYSA-N
MW403.17 g/mol
LogP2.28
Rot. Bonds5

About [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid

[3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid (PubChem CID 162682503) has the molecular formula C19H17BF3N3O3 and a molecular weight of 403.17 g/mol. Its IUPAC name is [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid
PubChem CID162682503
Molecular FormulaC19H17BF3N3O3
Molecular Weight403.17 g/mol
Exact Mass403.13
IUPAC Name[3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3OCC3(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C19H17BF3N3O3/c21-19(22,23)18(5-6-18)10-29-17-4-2-12(20(27)28)8-14(17)11-1-3-13-15(24)9-25-26-16(13)7-11/h1-4,7-9,27-28H,5-6,10H2,(H2,24,26)
InChIKeyCXTIBCUYLLJCJO-UHFFFAOYSA-N
XLogP2.28
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid?
The IUPAC name of [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid (CID 162682503) is [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid?
The canonical SMILES for [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid is Nc1cnnc2cc(-c3cc(B(O)O)ccc3OCC3(C(F)(F)F)CC3)ccc12.
What is the InChIKey of [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid?
The InChIKey is CXTIBCUYLLJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF3N3O3/c21-19(22,23)18(5-6-18)10-29-17-4-2-12(20(27)28)8-14(17)11-1-3-13-15(24)9-25-26-16(13)7-11/h1-4,7-9,27-28H,5-6,10H2,(H2,24,26).
What are the key properties of [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid?
[3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid has a molecular weight of 403.17 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminocinnolin-7-yl)-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]boronic acid is sourced from PubChem (CID 162682503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).