2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid

C27H20F3N3O3S — CID 171928748

IUPAC2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3c(-c4cccs4)c[nH]c(=O)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H19N3OS.C2HF3O2/c26-14-16-8-10-18(11-9-16)23-19(17-5-2-1-3-6-17)13-20-24(28-23)21(15-27-25(20)29)22-7-4-12-30-22;3-2(4,5)1(6)7/h1-13,15H,14,26H2,(H,27,29);(H,6,7)
InChIKeyNOFQOFOOJIYKMJ-UHFFFAOYSA-N
MW523.54 g/mol
LogP6.08
Rot. Bonds4

About 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid

2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 171928748) has the molecular formula C27H20F3N3O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID171928748
Molecular FormulaC27H20F3N3O3S
Molecular Weight523.54 g/mol
Exact Mass523.12
IUPAC Name2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3c(-c4cccs4)c[nH]c(=O)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H19N3OS.C2HF3O2/c26-14-16-8-10-18(11-9-16)23-19(17-5-2-1-3-6-17)13-20-24(28-23)21(15-27-25(20)29)22-7-4-12-30-22;3-2(4,5)1(6)7/h1-13,15H,14,26H2,(H,27,29);(H,6,7)
InChIKeyNOFQOFOOJIYKMJ-UHFFFAOYSA-N
XLogP6.08
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (CID 171928748) is 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is NCc1ccc(-c2nc3c(-c4cccs4)c[nH]c(=O)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is NOFQOFOOJIYKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS.C2HF3O2/c26-14-16-8-10-18(11-9-16)23-19(17-5-2-1-3-6-17)13-20-24(28-23)21(15-27-25(20)29)22-7-4-12-30-22;3-2(4,5)1(6)7/h1-13,15H,14,26H2,(H,27,29);(H,6,7).
What are the key properties of 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.54 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).