1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid

C27H24FN5O5 — CID 144757353

About 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 144757353) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144757353
• Molecular Formula: C27H24FN5O5
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(F)cn4)cc3)nc(=O)n(CC3(C(=O)O)CC3)c2=O)cc1
• InChI: InChI=1S/C27H24FN5O5/c1-17-2-4-18(5-3-17)15-32-24(31-25(36)33(26(32)37)16-27(12-13-27)23(34)35)30-20-7-9-21(10-8-20)38-22-11-6-19(28)14-29-22/h2-11,14H,12-13,15-16H2,1H3,(H,34,35)(H,30,31,36)
• InChIKey: UKBLAMCVQAWZKL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 144757353) is 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(F)cn4)cc3)nc(=O)n(CC3(C(=O)O)CC3)c2=O)cc1.

What is the InChIKey of 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is UKBLAMCVQAWZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-17-2-4-18(5-3-17)15-32-24(31-25(36)33(26(32)37)16-27(12-13-27)23(34)35)30-20-7-9-21(10-8-20)38-22-11-6-19(28)14-29-22/h2-11,14H,12-13,15-16H2,1H3,(H,34,35)(H,30,31,36).

What are the key properties of 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid?

1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.52 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144757353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).