N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C35H26F6N6O5 — CID 171930436

About N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171930436) has the molecular formula C35H26F6N6O5 and a molecular weight of 724.62 g/mol. Its IUPAC name is N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171930436
• Molecular Formula: C35H26F6N6O5
• Molecular Weight: 724.62 g/mol
• Exact Mass: 724.19
• IUPAC Name: N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCc1ccc(-c2nc3ccnc(CNC(=O)c4ccc5nccnc5c4)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H24N6O.2C2HF3O2/c32-18-20-6-8-22(9-7-20)30-24(21-4-2-1-3-5-21)17-25-26(37-30)12-13-33-29(25)19-36-31(38)23-10-11-27-28(16-23)35-15-14-34-27;2*3-2(4,5)1(6)7/h1-17H,18-19,32H2,(H,36,38);2*(H,6,7)
• InChIKey: PICJVOLBSGQIFF-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 181.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171930436) is N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is NCc1ccc(-c2nc3ccnc(CNC(=O)c4ccc5nccnc5c4)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PICJVOLBSGQIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O.2C2HF3O2/c32-18-20-6-8-22(9-7-20)30-24(21-4-2-1-3-5-21)17-25-26(37-30)12-13-33-29(25)19-36-31(38)23-10-11-27-28(16-23)35-15-14-34-27;2*3-2(4,5)1(6)7/h1-17H,18-19,32H2,(H,36,38);2*(H,6,7).

What are the key properties of N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 724.62 g/mol, XLogP of 6.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]quinoxaline-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171930436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).