ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate

C29H27FN2O6 — CID 69418017

About ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 69418017) has the molecular formula C29H27FN2O6 and a molecular weight of 518.54 g/mol. Its IUPAC name is ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate
• PubChem CID: 69418017
• Molecular Formula: C29H27FN2O6
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(CNC(=O)c3cccnc3OC3=COC(Cc4ccccc4)O3)c(F)c2)CC1
• InChI: InChI=1S/C29H27FN2O6/c1-2-35-28(34)29(12-13-29)21-11-10-20(23(30)16-21)17-32-26(33)22-9-6-14-31-27(22)38-25-18-36-24(37-25)15-19-7-4-3-5-8-19/h3-11,14,16,18,24H,2,12-13,15,17H2,1H3,(H,32,33)
• InChIKey: OIVLINDBFNKBTC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate (CID 69418017) is ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(CNC(=O)c3cccnc3OC3=COC(Cc4ccccc4)O3)c(F)c2)CC1.

What is the InChIKey of ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate?

The InChIKey is OIVLINDBFNKBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6/c1-2-35-28(34)29(12-13-29)21-11-10-20(23(30)16-21)17-32-26(33)22-9-6-14-31-27(22)38-25-18-36-24(37-25)15-19-7-4-3-5-8-19/h3-11,14,16,18,24H,2,12-13,15,17H2,1H3,(H,32,33).

What are the key properties of ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 69418017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).