(2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C27H29F6N5O5 — CID 171733567

About (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171733567) has the molecular formula C27H29F6N5O5 and a molecular weight of 617.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 171733567
• Molecular Formula: C27H29F6N5O5
• Molecular Weight: 617.55 g/mol
• Exact Mass: 617.21
• IUPAC Name: (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: CN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC(C)(C)F)C(=O)N1C[C@@]2(CC1C#N)Oc1cc(F)cc(F)c1NC2=O
• InChI: InChI=1S/C27H29F6N5O5/c1-25(2,30)10-18(37(3)21(39)17(6-13-4-5-13)35-24(42)27(31,32)33)22(40)38-12-26(9-15(38)11-34)23(41)36-20-16(29)7-14(28)8-19(20)43-26/h7-8,13,15,17-18H,4-6,9-10,12H2,1-3H3,(H,35,42)(H,36,41)/t15?,17-,18-,26+/m0/s1
• InChIKey: UPWGDMGPKUDXTE-RHMNGXDVSA-N
• XLogP: 2.97
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171733567) is (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC(C)(C)F)C(=O)N1C[C@@]2(CC1C#N)Oc1cc(F)cc(F)c1NC2=O.

What is the InChIKey of (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is UPWGDMGPKUDXTE-RHMNGXDVSA-N. The full InChI is InChI=1S/C27H29F6N5O5/c1-25(2,30)10-18(37(3)21(39)17(6-13-4-5-13)35-24(42)27(31,32)33)22(40)38-12-26(9-15(38)11-34)23(41)36-20-16(29)7-14(28)8-19(20)43-26/h7-8,13,15,17-18H,4-6,9-10,12H2,1-3H3,(H,35,42)(H,36,41)/t15?,17-,18-,26+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

(2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 617.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171733567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).