2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C28H26F5N7O2 — CID 160962571

About 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 160962571) has the molecular formula C28H26F5N7O2 and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 160962571
• Molecular Formula: C28H26F5N7O2
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: CN1C[C@@H](F)[C@@H](n2cc(Cc3ncc(-c4ccc(CC(=O)Nc5cc(C6(C(F)(F)F)CC6)on5)c(F)c4)cn3)cn2)C1
• InChI: InChI=1S/C28H26F5N7O2/c1-39-14-21(30)22(15-39)40-13-16(10-36-40)6-24-34-11-19(12-35-24)17-2-3-18(20(29)7-17)8-26(41)37-25-9-23(42-38-25)27(4-5-27)28(31,32)33/h2-3,7,9-13,21-22H,4-6,8,14-15H2,1H3,(H,37,38,41)/t21-,22+/m1/s1
• InChIKey: BPBWLXHJJMDAEJ-YADHBBJMSA-N
• XLogP: 4.66
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 160962571) is 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]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-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is CN1C[C@@H](F)[C@@H](n2cc(Cc3ncc(-c4ccc(CC(=O)Nc5cc(C6(C(F)(F)F)CC6)on5)c(F)c4)cn3)cn2)C1.

What is the InChIKey of 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is BPBWLXHJJMDAEJ-YADHBBJMSA-N. The full InChI is InChI=1S/C28H26F5N7O2/c1-39-14-21(30)22(15-39)40-13-16(10-36-40)6-24-34-11-19(12-35-24)17-2-3-18(20(29)7-17)8-26(41)37-25-9-23(42-38-25)27(4-5-27)28(31,32)33/h2-3,7,9-13,21-22H,4-6,8,14-15H2,1H3,(H,37,38,41)/t21-,22+/m1/s1.

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

2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 587.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[[1-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 160962571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).