sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate

C26H24F7N4NaO2 — CID 59369270

About sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate

sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 59369270) has the molecular formula C26H24F7N4NaO2 and a molecular weight of 580.48 g/mol. Its IUPAC name is sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
• PubChem CID: 59369270
• Molecular Formula: C26H24F7N4NaO2
• Molecular Weight: 580.48 g/mol
• Exact Mass: 580.17
• IUPAC Name: sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
• SMILES: O=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1F.[Na+]
• InChI: InChI=1S/C26H25F7N4O2.Na/c27-20-13-18(8-6-16(20)7-9-24(38)39)34-15-17-3-1-5-21-19(17)4-2-10-36(21)11-12-37-23(26(31,32)33)14-22(35-37)25(28,29)30;/h1,3,5-6,8,13-14,34H,2,4,7,9-12,15H2,(H,38,39);/q;+1/p-1
• InChIKey: YEBKDKMDZOYDSW-UHFFFAOYSA-M
• XLogP: 1.81
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?

The IUPAC name of sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate (CID 59369270) is sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate.

What is the SMILES notation for sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?

The canonical SMILES for sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate is O=C([O-])CCc1ccc(NCc2cccc3c2CCCN3CCn2nc(C(F)(F)F)cc2C(F)(F)F)cc1F.[Na+].

What is the InChIKey of sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?

The InChIKey is YEBKDKMDZOYDSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25F7N4O2.Na/c27-20-13-18(8-6-16(20)7-9-24(38)39)34-15-17-3-1-5-21-19(17)4-2-10-36(21)11-12-37-23(26(31,32)33)14-22(35-37)25(28,29)30;/h1,3,5-6,8,13-14,34H,2,4,7,9-12,15H2,(H,38,39);/q;+1/p-1.

What are the key properties of sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate?

sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 580.48 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-[[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 59369270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).