2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid

C28H21F2N7O3 — CID 123687426

About 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 123687426) has the molecular formula C28H21F2N7O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid
• PubChem CID: 123687426
• Molecular Formula: C28H21F2N7O3
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid
• SMILES: O=C(O)C(Cc1cc2ccccc2[nH]1)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C28H21F2N7O3/c29-19-7-3-1-6-17(19)15-37-25(22-9-10-40-36-22)13-23(35-37)27-31-14-20(30)26(34-27)33-24(28(38)39)12-18-11-16-5-2-4-8-21(16)32-18/h1-11,13-14,24,32H,12,15H2,(H,38,39)(H,31,33,34)
• InChIKey: VJQWVCWTPNNWMU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 134.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid?

The IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 123687426) is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid.

What is the SMILES notation for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid?

The canonical SMILES for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid is O=C(O)C(Cc1cc2ccccc2[nH]1)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

What is the InChIKey of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid?

The InChIKey is VJQWVCWTPNNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N7O3/c29-19-7-3-1-6-17(19)15-37-25(22-9-10-40-36-22)13-23(35-37)27-31-14-20(30)26(34-27)33-24(28(38)39)12-18-11-16-5-2-4-8-21(16)32-18/h1-11,13-14,24,32H,12,15H2,(H,38,39)(H,31,33,34).

What are the key properties of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid?

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 541.52 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 123687426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).