3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

C32H35FN6O4 — CID 175790986

About 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid

3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 175790986) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 175790986
• Molecular Formula: C32H35FN6O4
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4ccccc4CC(C)(C)C(=O)O)c3F)n2)C1
• InChI: InChI=1S/C32H35FN6O4/c1-4-42-25-12-7-14-36-30(25)43-22-10-8-16-39(20-22)27-19-34-18-26(38-27)37-24-13-15-35-29(28(24)33)23-11-6-5-9-21(23)17-32(2,3)31(40)41/h5-7,9,11-15,18-19,22H,4,8,10,16-17,20H2,1-3H3,(H,40,41)(H,35,37,38)
• InChIKey: OBGTYBVMFCCOHQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid (CID 175790986) is 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4ccccc4CC(C)(C)C(=O)O)c3F)n2)C1.

What is the InChIKey of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

The InChIKey is OBGTYBVMFCCOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-4-42-25-12-7-14-36-30(25)43-22-10-8-16-39(20-22)27-19-34-18-26(38-27)37-24-13-15-35-29(28(24)33)23-11-6-5-9-21(23)17-32(2,3)31(40)41/h5-7,9,11-15,18-19,22H,4,8,10,16-17,20H2,1-3H3,(H,40,41)(H,35,37,38).

What are the key properties of 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid?

3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 586.67 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]-3-fluoro-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175790986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).