2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide

C21H15F6N7O3 — CID 90445987

About 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 90445987) has the molecular formula C21H15F6N7O3 and a molecular weight of 527.39 g/mol. Its IUPAC name is 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 90445987
• Molecular Formula: C21H15F6N7O3
• Molecular Weight: 527.39 g/mol
• Exact Mass: 527.11
• IUPAC Name: 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: NC(=O)C(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)C(F)(F)F
• InChI: InChI=1S/C21H15F6N7O3/c22-11-3-1-2-10(16(11)24)8-34-15(13-4-5-37-33-13)6-14(32-34)18-29-7-12(23)17(31-18)30-9-20(36,19(28)35)21(25,26)27/h1-7,36H,8-9H2,(H2,28,35)(H,29,30,31)
• InChIKey: XEWBXIUBGVZVMI-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 144.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The IUPAC name of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 90445987) is 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide.

What is the SMILES notation for 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The canonical SMILES for 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide is NC(=O)C(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)C(F)(F)F.

What is the InChIKey of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The InChIKey is XEWBXIUBGVZVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N7O3/c22-11-3-1-2-10(16(11)24)8-34-15(13-4-5-37-33-13)6-14(32-34)18-29-7-12(23)17(31-18)30-9-20(36,19(28)35)21(25,26)27/h1-7,36H,8-9H2,(H2,28,35)(H,29,30,31).

What are the key properties of 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide?

2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 527.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 90445987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).