3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid

C20H17FN4O3 — CID 172590805

About 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid

3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 172590805) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 172590805
• Molecular Formula: C20H17FN4O3
• Molecular Weight: 380.38 g/mol
• Exact Mass: 380.13
• IUPAC Name: 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
• SMILES: O=C(O)C1CC(Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C1
• InChI: InChI=1S/C20H17FN4O3/c21-16-11-22-20(23-14-8-13(9-14)19(27)28)24-18(16)12-4-3-5-15(10-12)25-7-2-1-6-17(25)26/h1-7,10-11,13-14H,8-9H2,(H,27,28)(H,22,23,24)
• InChIKey: SAFVXBOSHSEOCJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.38
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid (CID 172590805) is 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C1.

What is the InChIKey of 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is SAFVXBOSHSEOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-16-11-22-20(23-14-8-13(9-14)19(27)28)24-18(16)12-4-3-5-15(10-12)25-7-2-1-6-17(25)26/h1-7,10-11,13-14H,8-9H2,(H,27,28)(H,22,23,24).

What are the key properties of 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid?

3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 172590805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).