2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid

C23H18F6N4O4 — CID 135354967

About 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid

2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid (PubChem CID 135354967) has the molecular formula C23H18F6N4O4 and a molecular weight of 528.41 g/mol. Its IUPAC name is 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
• PubChem CID: 135354967
• Molecular Formula: C23H18F6N4O4
• Molecular Weight: 528.41 g/mol
• Exact Mass: 528.12
• IUPAC Name: 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)c1ccc2c(=O)c(C(=O)NC(C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1
• InChI: InChI=1S/C23H18F6N4O4/c1-32(9-17(34)35)16-5-4-12-19(36)13(22(37)31-20(10-2-3-10)23(27,28)29)8-33(21(12)30-16)18-14(25)6-11(24)7-15(18)26/h4-8,10,20H,2-3,9H2,1H3,(H,31,37)(H,34,35)
• InChIKey: FEEPJBOBKFBCCD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?

The IUPAC name of 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid (CID 135354967) is 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?

The canonical SMILES for 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(=O)c(C(=O)NC(C3CC3)C(F)(F)F)cn(-c3c(F)cc(F)cc3F)c2n1.

What is the InChIKey of 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?

The InChIKey is FEEPJBOBKFBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O4/c1-32(9-17(34)35)16-5-4-12-19(36)13(22(37)31-20(10-2-3-10)23(27,28)29)8-33(21(12)30-16)18-14(25)6-11(24)7-15(18)26/h4-8,10,20H,2-3,9H2,1H3,(H,31,37)(H,34,35).

What are the key properties of 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid?

2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid has a molecular weight of 528.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)carbamoyl]-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 135354967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).