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

C28H22F3N3O3S — CID 171929567

IUPAC2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1cscc1-c1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(CN)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21N3OS.C2HF3O2/c1-16-14-31-15-23(16)22-13-28-26(30)21-11-20(18-5-3-2-4-6-18)24(29-25(21)22)19-9-7-17(12-27)8-10-19;3-2(4,5)1(6)7/h2-11,13-15H,12,27H2,1H3,(H,28,30);(H,6,7)
InChIKeyQMBJZHOIVONWCP-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.39
Rot. Bonds4

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

2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 171929567) has the molecular formula C28H22F3N3O3S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID171929567
Molecular FormulaC28H22F3N3O3S
Molecular Weight537.56 g/mol
Exact Mass537.13
IUPAC Name2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1cscc1-c1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(CN)cc3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21N3OS.C2HF3O2/c1-16-14-31-15-23(16)22-13-28-26(30)21-11-20(18-5-3-2-4-6-18)24(29-25(21)22)19-9-7-17(12-27)8-10-19;3-2(4,5)1(6)7/h2-11,13-15H,12,27H2,1H3,(H,28,30);(H,6,7)
InChIKeyQMBJZHOIVONWCP-UHFFFAOYSA-N
XLogP6.39
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-2-yl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 171928748
2-[4-(aminomethyl)phenyl]-8-(3,5-dimethylphenyl)-3-phenyl-6H-1,6-naphthyridin-5-one;hydrochloride
CID 173037997
3-[2-[4-(aminomethyl)phenyl]-5-oxo-3-phenyl-6H-1,6-naphthyridin-8-yl]-N-methylbenzamide
CID 58524283
2-[4-(aminomethyl)phenyl]-3-phenyl-8-pyridin-3-yl-6H-1,6-naphthyridin-5-one
CID 58524399
[2-[4-(aminomethyl)phenyl]-3-phenyl-8-thiophen-3-yl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
CID 67001821
[4-[8-(3-acetylphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524164
2,3-diphenyl-8-[3-(trifluoromethyl)phenyl]-6H-1,6-naphthyridin-5-one
CID 173110698
[4-[8-(4-nitrophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 87232465
[4-[8-(3-ethoxyphenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524504
[2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
CID 67001946
[amino-[4-[8-(2-cyanophenyl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl] 2,2,2-trifluoroacetate
CID 67002194
[4-[5-oxo-3-phenyl-8-(3-sulfanylphenyl)-6H-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524555

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid (CID 171929567) is 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(CN)cc3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is QMBJZHOIVONWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS.C2HF3O2/c1-16-14-31-15-23(16)22-13-28-26(30)21-11-20(18-5-3-2-4-6-18)24(29-25(21)22)19-9-7-17(12-27)8-10-19;3-2(4,5)1(6)7/h2-11,13-15H,12,27H2,1H3,(H,28,30);(H,6,7).
What are the key properties of 2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid?
2-[4-(aminomethyl)phenyl]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 537.56 g/mol, XLogP of 6.39, 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]-8-(4-methylthiophen-3-yl)-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).