(4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C23H18ClF4N5O4 — CID 166086651

About (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

(4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086651) has the molecular formula C23H18ClF4N5O4 and a molecular weight of 539.87 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

• Compound Name: (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• PubChem CID: 166086651
• Molecular Formula: C23H18ClF4N5O4
• Molecular Weight: 539.87 g/mol
• Exact Mass: 539.10
• IUPAC Name: (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
• SMILES: Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
• InChI: InChI=1S/C23H18ClF4N5O4/c24-14-5-6-15-19(20(14)25)22(37-21(35)30-15)7-8-32(11-22)18(34)10-33-17(29)9-16(31-33)12-1-3-13(4-2-12)36-23(26,27)28/h1-6,9H,7-8,10-11,29H2,(H,30,35)/t22-/m0/s1
• InChIKey: AAQMNEBRTZFWRL-QFIPXVFZSA-N
• XLogP: 4.51
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.87
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The IUPAC name of (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086651) is (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

What is the SMILES notation for (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The canonical SMILES for (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.

What is the InChIKey of (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

The InChIKey is AAQMNEBRTZFWRL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18ClF4N5O4/c24-14-5-6-15-19(20(14)25)22(37-21(35)30-15)7-8-32(11-22)18(34)10-33-17(29)9-16(31-33)12-1-3-13(4-2-12)36-23(26,27)28/h1-6,9H,7-8,10-11,29H2,(H,30,35)/t22-/m0/s1.

What are the key properties of (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?

(4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 539.87 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).