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

C31H24F6N6O5 — CID 171930437

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

N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171930437) has the molecular formula C31H24F6N6O5 and a molecular weight of 674.56 g/mol. Its IUPAC name is N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171930437
• Molecular Formula: C31H24F6N6O5
• Molecular Weight: 674.56 g/mol
• Exact Mass: 674.17
• IUPAC Name: N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCc1ccc(-c2nc3ccnc(CNC(=O)c4cnccn4)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22N6O.2C2HF3O2/c28-15-18-6-8-20(9-7-18)26-21(19-4-2-1-3-5-19)14-22-23(33-26)10-11-30-24(22)17-32-27(34)25-16-29-12-13-31-25;2*3-2(4,5)1(6)7/h1-14,16H,15,17,28H2,(H,32,34);2*(H,6,7)
• InChIKey: LZPNRYODDBZLPG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 181.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.56
LogP ≤ 5	5.41
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]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171930437) is N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-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]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NCc1ccc(-c2nc3ccnc(CNC(=O)c4cnccn4)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]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LZPNRYODDBZLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O.2C2HF3O2/c28-15-18-6-8-20(9-7-18)26-21(19-4-2-1-3-5-19)14-22-23(33-26)10-11-30-24(22)17-32-27(34)25-16-29-12-13-31-25;2*3-2(4,5)1(6)7/h1-14,16H,15,17,28H2,(H,32,34);2*(H,6,7).

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

N-[[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]methyl]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 674.56 g/mol, XLogP of 5.41, 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]pyrazine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171930437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).