2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid

C24H29F2N3O4 — CID 123604087

About 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid

2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid (PubChem CID 123604087) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid
• PubChem CID: 123604087
• Molecular Formula: C24H29F2N3O4
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.21
• IUPAC Name: 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid
• SMILES: CCOc1cnc(N2CCC(C3CC3CCOc3cc(F)c(CC(=O)O)c(F)c3)CC2)nc1
• InChI: InChI=1S/C24H29F2N3O4/c1-2-32-18-13-27-24(28-14-18)29-6-3-15(4-7-29)19-9-16(19)5-8-33-17-10-21(25)20(12-23(30)31)22(26)11-17/h10-11,13-16,19H,2-9,12H2,1H3,(H,30,31)
• InChIKey: WMQARFKADYACGK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid (CID 123604087) is 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid is CCOc1cnc(N2CCC(C3CC3CCOc3cc(F)c(CC(=O)O)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid?

The InChIKey is WMQARFKADYACGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O4/c1-2-32-18-13-27-24(28-14-18)29-6-3-15(4-7-29)19-9-16(19)5-8-33-17-10-21(25)20(12-23(30)31)22(26)11-17/h10-11,13-16,19H,2-9,12H2,1H3,(H,30,31).

What are the key properties of 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid?

2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid has a molecular weight of 461.51 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid is sourced from PubChem (CID 123604087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).