[amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate

C33H22F3N3O2 — CID 67001372

IUPAC[amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(-c4ccc5ccccc5c4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C33H22F3N3O2/c34-33(35,36)32(40)41-31(37)23-13-11-22(12-14-23)30-26(21-7-2-1-3-8-21)19-27-28(39-30)16-17-38-29(27)25-15-10-20-6-4-5-9-24(20)18-25/h1-19,31H,37H2
InChIKeyJXYNELVRUCHUEZ-UHFFFAOYSA-N
MW549.55 g/mol
LogP7.85
Rot. Bonds5

About [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate

[amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 67001372) has the molecular formula C33H22F3N3O2 and a molecular weight of 549.55 g/mol. Its IUPAC name is [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID67001372
Molecular FormulaC33H22F3N3O2
Molecular Weight549.55 g/mol
Exact Mass549.17
IUPAC Name[amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(-c4ccc5ccccc5c4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C33H22F3N3O2/c34-33(35,36)32(40)41-31(37)23-13-11-22(12-14-23)30-26(21-7-2-1-3-8-21)19-27-28(39-30)16-17-38-29(27)25-15-10-20-6-4-5-9-24(20)18-25/h1-19,31H,37H2
InChIKeyJXYNELVRUCHUEZ-UHFFFAOYSA-N
XLogP7.85
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate (CID 67001372) is [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)c1ccc(-c2nc3ccnc(-c4ccc5ccccc5c4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is JXYNELVRUCHUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O2/c34-33(35,36)32(40)41-31(37)23-13-11-22(12-14-23)30-26(21-7-2-1-3-8-21)19-27-28(39-30)16-17-38-29(27)25-15-10-20-6-4-5-9-24(20)18-25/h1-19,31H,37H2.
What are the key properties of [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
[amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 549.55 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(5-naphthalen-2-yl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67001372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).