(4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C23H18ClF4N5O3 — CID 166086677

About (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 166086677) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

• Compound Name: (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 166086677
• Molecular Formula: C23H18ClF4N5O3
• Molecular Weight: 523.87 g/mol
• Exact Mass: 523.10
• IUPAC Name: (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: Nc1c(F)c(-c2ccc(F)cc2F)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
• InChI: InChI=1S/C23H18ClF4N5O3/c24-13-4-5-15-17(18(13)27)23(36-22(35)30-15)6-1-7-32(10-23)16(34)9-33-21(29)19(28)20(31-33)12-3-2-11(25)8-14(12)26/h2-5,8H,1,6-7,9-10,29H2,(H,30,35)/t23-/m0/s1
• InChIKey: LFFRVUYGERQGQT-QHCPKHFHSA-N
• XLogP: 4.42
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.87
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 166086677) is (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

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

The canonical SMILES for (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c(F)c(-c2ccc(F)cc2F)nn1CC(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.

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

The InChIKey is LFFRVUYGERQGQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c24-13-4-5-15-17(18(13)27)23(36-22(35)30-15)6-1-7-32(10-23)16(34)9-33-21(29)19(28)20(31-33)12-3-2-11(25)8-14(12)26/h2-5,8H,1,6-7,9-10,29H2,(H,30,35)/t23-/m0/s1.

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

(4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 523.87 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[2-[5-amino-3-(2,4-difluorophenyl)-4-fluoropyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 166086677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).