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

C25H26F5N5O5 — CID 171732767

IUPACN-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN(C(=O)C(C)(C)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C25H26F5N5O5/c1-23(2,33-21(38)25(28,29)30)22(39)34(3)16(6-12-4-5-12)19(36)35-11-24(9-14(35)10-31)20(37)32-18-15(27)7-13(26)8-17(18)40-24/h7-8,12,14,16H,4-6,9,11H2,1-3H3,(H,32,37)(H,33,38)/t14-,16-,24+/m0/s1
InChIKeyPUHYAXZJBQCNSD-FMTLSIPGSA-N
MW571.50 g/mol
LogP2.24
Rot. Bonds6

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

N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171732767) has the molecular formula C25H26F5N5O5 and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID171732767
Molecular FormulaC25H26F5N5O5
Molecular Weight571.50 g/mol
Exact Mass571.19
IUPAC NameN-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN(C(=O)C(C)(C)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C25H26F5N5O5/c1-23(2,33-21(38)25(28,29)30)22(39)34(3)16(6-12-4-5-12)19(36)35-11-24(9-14(35)10-31)20(37)32-18-15(27)7-13(26)8-17(18)40-24/h7-8,12,14,16H,4-6,9,11H2,1-3H3,(H,32,37)(H,33,38)/t14-,16-,24+/m0/s1
InChIKeyPUHYAXZJBQCNSD-FMTLSIPGSA-N
XLogP2.24
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171732767) is N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CN(C(=O)C(C)(C)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O.
What is the InChIKey of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is PUHYAXZJBQCNSD-FMTLSIPGSA-N. The full InChI is InChI=1S/C25H26F5N5O5/c1-23(2,33-21(38)25(28,29)30)22(39)34(3)16(6-12-4-5-12)19(36)35-11-24(9-14(35)10-31)20(37)32-18-15(27)7-13(26)8-17(18)40-24/h7-8,12,14,16H,4-6,9,11H2,1-3H3,(H,32,37)(H,33,38)/t14-,16-,24+/m0/s1.
What are the key properties of N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 571.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N,2-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171732767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).