[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate

C27H18F3N3O3 — CID 67002124

IUPAC[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNCc1ccc(-c2nc3c(-c4ccco4)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H18F3N3O3/c28-27(29,30)26(34)36-25-20-13-19(17-5-2-1-3-6-17)23(18-10-8-16(14-31)9-11-18)33-24(20)21(15-32-25)22-7-4-12-35-22/h1-13,15H,14,31H2
InChIKeyANUZQGRSEDKBLJ-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.15
Rot. Bonds5

About [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate

[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate (PubChem CID 67002124) has the molecular formula C27H18F3N3O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
PubChem CID67002124
Molecular FormulaC27H18F3N3O3
Molecular Weight489.45 g/mol
Exact Mass489.13
IUPAC Name[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNCc1ccc(-c2nc3c(-c4ccco4)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C27H18F3N3O3/c28-27(29,30)26(34)36-25-20-13-19(17-5-2-1-3-6-17)23(18-10-8-16(14-31)9-11-18)33-24(20)21(15-32-25)22-7-4-12-35-22/h1-13,15H,14,31H2
InChIKeyANUZQGRSEDKBLJ-UHFFFAOYSA-N
XLogP6.15
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate (CID 67002124) is [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate is NCc1ccc(-c2nc3c(-c4ccco4)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is ANUZQGRSEDKBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O3/c28-27(29,30)26(34)36-25-20-13-19(17-5-2-1-3-6-17)23(18-10-8-16(14-31)9-11-18)33-24(20)21(15-32-25)22-7-4-12-35-22/h1-13,15H,14,31H2.
What are the key properties of [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
[2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 489.45 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)phenyl]-8-(furan-2-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67002124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).