2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide

C25H30FN3O2S — CID 171555953

About 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide

2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 171555953) has the molecular formula C25H30FN3O2S and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 171555953
• Molecular Formula: C25H30FN3O2S
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide
• SMILES: C/C=C(C(\C)=C/C(=C/CC)C(O)CSC)/c1cc2cnc(NC(=O)C3CC3F)cc2cn1
• InChI: InChI=1S/C25H30FN3O2S/c1-5-7-16(23(30)14-32-4)8-15(3)19(6-2)22-9-17-13-28-24(10-18(17)12-27-22)29-25(31)20-11-21(20)26/h6-10,12-13,20-21,23,30H,5,11,14H2,1-4H3,(H,28,29,31)/b15-8-,16-7-,19-6+
• InChIKey: FGBVUDHMMVAHRW-IOXWRWDSSA-N
• XLogP: 5.34
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 171555953) is 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide is C/C=C(C(\C)=C/C(=C/CC)C(O)CSC)/c1cc2cnc(NC(=O)C3CC3F)cc2cn1.

What is the InChIKey of 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is FGBVUDHMMVAHRW-IOXWRWDSSA-N. The full InChI is InChI=1S/C25H30FN3O2S/c1-5-7-16(23(30)14-32-4)8-15(3)19(6-2)22-9-17-13-28-24(10-18(17)12-27-22)29-25(31)20-11-21(20)26/h6-10,12-13,20-21,23,30H,5,11,14H2,1-4H3,(H,28,29,31)/b15-8-,16-7-,19-6+.

What are the key properties of 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide?

2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171555953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).