[4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

C37H34F6N6O6 — CID 88959446

About [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)

[4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 88959446) has the molecular formula C37H34F6N6O6 and a molecular weight of 772.70 g/mol. Its IUPAC name is [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 88959446
• Molecular Formula: C37H34F6N6O6
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.24
• IUPAC Name: [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(C(=O)NCC(c4cccnc4)[NH+]4CCOCC4)c3cc2-c2ccccc2)cc1
• InChI: InChI=1S/C33H32N6O2.2C2HF3O2/c34-20-23-8-10-25(11-9-23)31-27(24-5-2-1-3-6-24)19-28-29(38-31)12-14-36-32(28)33(40)37-22-30(26-7-4-13-35-21-26)39-15-17-41-18-16-39;2*3-2(4,5)1(6)7/h1-14,19,21,30H,15-18,20,22,34H2,(H,37,40);2*(H,6,7)
• InChIKey: DXKKBXWBFCQTKJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 189.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.70
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) (CID 88959446) is [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(-c2nc3ccnc(C(=O)NCC(c4cccnc4)[NH+]4CCOCC4)c3cc2-c2ccccc2)cc1.

What is the InChIKey of [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is DXKKBXWBFCQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2.2C2HF3O2/c34-20-23-8-10-25(11-9-23)31-27(24-5-2-1-3-6-24)19-28-29(38-31)12-14-36-32(28)33(40)37-22-30(26-7-4-13-35-21-26)39-15-17-41-18-16-39;2*3-2(4,5)1(6)7/h1-14,19,21,30H,15-18,20,22,34H2,(H,37,40);2*(H,6,7).

What are the key properties of [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)?

[4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 772.70 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 88959446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).