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

C26H23F4N7O4 — CID 126504910

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

2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504910) has the molecular formula C26H23F4N7O4 and a molecular weight of 573.51 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-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-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 126504910
• Molecular Formula: C26H23F4N7O4
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.17
• IUPAC Name: 2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: COc1nn(C2COC2)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C26H23F4N7O4/c1-39-23-19(11-37(35-23)17-12-40-13-17)33-24-31-9-16(10-32-24)14-2-3-15(18(27)6-14)7-22(38)34-21-8-20(41-36-21)25(4-5-25)26(28,29)30/h2-3,6,8-11,17H,4-5,7,12-13H2,1H3,(H,31,32,33)(H,34,36,38)
• InChIKey: PBKYWBDNTHMTAJ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-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-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504910) is 2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-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-methoxy-1-(oxetan-3-yl)pyrazol-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-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COc1nn(C2COC2)cc1Nc1ncc(-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-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is PBKYWBDNTHMTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O4/c1-39-23-19(11-37(35-23)17-12-40-13-17)33-24-31-9-16(10-32-24)14-2-3-15(18(27)6-14)7-22(38)34-21-8-20(41-36-21)25(4-5-25)26(28,29)30/h2-3,6,8-11,17H,4-5,7,12-13H2,1H3,(H,31,32,33)(H,34,36,38).

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

2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 573.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).