2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine

C22H18F7N7O — CID 145046913

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine (PubChem CID 145046913) has the molecular formula C22H18F7N7O and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine
• PubChem CID: 145046913
• Molecular Formula: C22H18F7N7O
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine
• SMILES: CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H18F7N7O/c1-20(21(24,25)26,22(27,28)29)11-32-18-14(30)9-31-19(33-18)16-8-17(15-6-7-37-35-15)36(34-16)10-12-4-2-3-5-13(12)23/h2-9H,10-11,30H2,1H3,(H,31,32,33)
• InChIKey: YTKVGQHEIIUWIE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine (CID 145046913) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine is CC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1N)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine?

The InChIKey is YTKVGQHEIIUWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7N7O/c1-20(21(24,25)26,22(27,28)29)11-32-18-14(30)9-31-19(33-18)16-8-17(15-6-7-37-35-15)36(34-16)10-12-4-2-3-5-13(12)23/h2-9H,10-11,30H2,1H3,(H,31,32,33).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine?

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine has a molecular weight of 529.42 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 145046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).