2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C22H18F4N8O2 — CID 126504900

About 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504900) has the molecular formula C22H18F4N8O2 and a molecular weight of 502.43 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 126504900
• Molecular Formula: C22H18F4N8O2
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: Cn1nncc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C22H18F4N8O2/c1-34-18(11-29-33-34)31-20-27-9-14(10-28-20)12-2-3-13(15(23)6-12)7-19(35)30-17-8-16(36-32-17)21(4-5-21)22(24,25)26/h2-3,6,8-11H,4-5,7H2,1H3,(H,27,28,31)(H,30,32,35)
• InChIKey: OJPRZXGSQARVTB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504900) is 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is Cn1nncc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.

What is the InChIKey of 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is OJPRZXGSQARVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N8O2/c1-34-18(11-29-33-34)31-20-27-9-14(10-28-20)12-2-3-13(15(23)6-12)7-19(35)30-17-8-16(36-32-17)21(4-5-21)22(24,25)26/h2-3,6,8-11H,4-5,7H2,1H3,(H,27,28,31)(H,30,32,35).

What are the key properties of 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 502.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).