N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C28H26F3N5O4 — CID 171927235

IUPACN-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNC(=O)c1nccc2nc(-c3ccc(CN)cc3)c(-c3ccccc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O2.C2HF3O2/c1-17(32)28-13-14-30-26(33)25-22-15-21(19-5-3-2-4-6-19)24(31-23(22)11-12-29-25)20-9-7-18(16-27)8-10-20;3-2(4,5)1(6)7/h2-12,15H,13-14,16,27H2,1H3,(H,28,32)(H,30,33);(H,6,7)
InChIKeyGFPRKDKMTQEAAL-UHFFFAOYSA-N
MW553.54 g/mol
LogP3.92
Rot. Bonds7

About N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid

N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171927235) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171927235
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC NameN-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNC(=O)c1nccc2nc(-c3ccc(CN)cc3)c(-c3ccccc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O2.C2HF3O2/c1-17(32)28-13-14-30-26(33)25-22-15-21(19-5-3-2-4-6-19)24(31-23(22)11-12-29-25)20-9-7-18(16-27)8-10-20;3-2(4,5)1(6)7/h2-12,15H,13-14,16,27H2,1H3,(H,28,32)(H,30,33);(H,6,7)
InChIKeyGFPRKDKMTQEAAL-UHFFFAOYSA-N
XLogP3.92
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 171927235) is N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)NCCNC(=O)c1nccc2nc(-c3ccc(CN)cc3)c(-c3ccccc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GFPRKDKMTQEAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C2HF3O2/c1-17(32)28-13-14-30-26(33)25-22-15-21(19-5-3-2-4-6-19)24(31-23(22)11-12-29-25)20-9-7-18(16-27)8-10-20;3-2(4,5)1(6)7/h2-12,15H,13-14,16,27H2,1H3,(H,28,32)(H,30,33);(H,6,7).
What are the key properties of N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).