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

C31H20F3N3O2S — CID 67001946

IUPAC[2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNCc1ccc(-c2nc3c(-c4csc5ccccc45)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C31H20F3N3O2S/c32-31(33,34)30(38)39-29-23-14-22(19-6-2-1-3-7-19)27(20-12-10-18(15-35)11-13-20)37-28(23)24(16-36-29)25-17-40-26-9-5-4-8-21(25)26/h1-14,16-17H,15,35H2
InChIKeyOCPNHKRWEWGKAB-UHFFFAOYSA-N
MW555.58 g/mol
LogP7.77
Rot. Bonds5

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

[2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate (PubChem CID 67001946) has the molecular formula C31H20F3N3O2S and a molecular weight of 555.58 g/mol. Its IUPAC name is [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
PubChem CID67001946
Molecular FormulaC31H20F3N3O2S
Molecular Weight555.58 g/mol
Exact Mass555.12
IUPAC Name[2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate
SMILESNCc1ccc(-c2nc3c(-c4csc5ccccc45)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C31H20F3N3O2S/c32-31(33,34)30(38)39-29-23-14-22(19-6-2-1-3-7-19)27(20-12-10-18(15-35)11-13-20)37-28(23)24(16-36-29)25-17-40-26-9-5-4-8-21(25)26/h1-14,16-17H,15,35H2
InChIKeyOCPNHKRWEWGKAB-UHFFFAOYSA-N
XLogP7.77
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 57.77
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-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate (CID 67001946) is [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate is NCc1ccc(-c2nc3c(-c4csc5ccccc45)cnc(OC(=O)C(F)(F)F)c3cc2-c2ccccc2)cc1.
What is the InChIKey of [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is OCPNHKRWEWGKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3N3O2S/c32-31(33,34)30(38)39-29-23-14-22(19-6-2-1-3-7-19)27(20-12-10-18(15-35)11-13-20)37-28(23)24(16-36-29)25-17-40-26-9-5-4-8-21(25)26/h1-14,16-17H,15,35H2.
What are the key properties of [2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate?
[2-[4-(aminomethyl)phenyl]-8-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 555.58 g/mol, XLogP of 7.77, 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-(1-benzothiophen-3-yl)-3-phenyl-1,6-naphthyridin-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67001946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).