[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate

C30H19F3N4O3 — CID 67002194

IUPAC[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESN#Cc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(C(N)OC(=O)C(F)(F)F)cc3)nc12
InChIInChI=1S/C30H19F3N4O3/c31-30(32,33)29(39)40-27(35)19-12-10-18(11-13-19)25-22(17-6-2-1-3-7-17)14-23-26(37-25)24(16-36-28(23)38)21-9-5-4-8-20(21)15-34/h1-14,16,27H,35H2,(H,36,38)
InChIKeyJGWYIKNVTKIBBN-UHFFFAOYSA-N
MW540.50 g/mol
LogP5.86
Rot. Bonds5

About [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate

[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 67002194) has the molecular formula C30H19F3N4O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID67002194
Molecular FormulaC30H19F3N4O3
Molecular Weight540.50 g/mol
Exact Mass540.14
IUPAC Name[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESN#Cc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(C(N)OC(=O)C(F)(F)F)cc3)nc12
InChIInChI=1S/C30H19F3N4O3/c31-30(32,33)29(39)40-27(35)19-12-10-18(11-13-19)25-22(17-6-2-1-3-7-17)14-23-26(37-25)24(16-36-28(23)38)21-9-5-4-8-20(21)15-34/h1-14,16,27H,35H2,(H,36,38)
InChIKeyJGWYIKNVTKIBBN-UHFFFAOYSA-N
XLogP5.86
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate (CID 67002194) is [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate is N#Cc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(C(N)OC(=O)C(F)(F)F)cc3)nc12.
What is the InChIKey of [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is JGWYIKNVTKIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N4O3/c31-30(32,33)29(39)40-27(35)19-12-10-18(11-13-19)25-22(17-6-2-1-3-7-17)14-23-26(37-25)24(16-36-28(23)38)21-9-5-4-8-20(21)15-34/h1-14,16,27H,35H2,(H,36,38).
What are the key properties of [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate?
[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 540.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67002194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).