N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C24H27F4N5O5 — CID 174241854

IUPACN-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(C)CC(C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccc(F)cc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C24H27F4N5O5/c1-12(2)7-17(32(4)19(34)13(3)30-22(37)24(26,27)28)20(35)33-11-23(9-15(33)10-29)21(36)31-16-8-14(25)5-6-18(16)38-23/h5-6,8,12-13,15,17H,7,9,11H2,1-4H3,(H,30,37)(H,31,36)/t13?,15-,17?,23+/m0/s1
InChIKeyQXQKKJSYOJVHSZ-SCYXEOBGSA-N
MW541.50 g/mol
LogP1.96
Rot. Bonds6

About N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 174241854) has the molecular formula C24H27F4N5O5 and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID174241854
Molecular FormulaC24H27F4N5O5
Molecular Weight541.50 g/mol
Exact Mass541.19
IUPAC NameN-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC(C)CC(C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccc(F)cc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C24H27F4N5O5/c1-12(2)7-17(32(4)19(34)13(3)30-22(37)24(26,27)28)20(35)33-11-23(9-15(33)10-29)21(36)31-16-8-14(25)5-6-18(16)38-23/h5-6,8,12-13,15,17H,7,9,11H2,1-4H3,(H,30,37)(H,31,36)/t13?,15-,17?,23+/m0/s1
InChIKeyQXQKKJSYOJVHSZ-SCYXEOBGSA-N
XLogP1.96
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241879
N-[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-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174242002
N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241871
N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241783
N-[1-[(2'S)-2-bromo-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241787
(2S)-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]-3-cyclobutyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171732758
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6,8-difluoro-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733123
N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 174241659
N-[(2S)-1-[(2'S)-2'-cyano-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 171732981
N-[1-(2'-cyano-6-methyl-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733144
(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
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 167445921

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 174241854) is N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(C)CC(C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccc(F)cc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is QXQKKJSYOJVHSZ-SCYXEOBGSA-N. The full InChI is InChI=1S/C24H27F4N5O5/c1-12(2)7-17(32(4)19(34)13(3)30-22(37)24(26,27)28)20(35)33-11-23(9-15(33)10-29)21(36)31-16-8-14(25)5-6-18(16)38-23/h5-6,8,12-13,15,17H,7,9,11H2,1-4H3,(H,30,37)(H,31,36)/t13?,15-,17?,23+/m0/s1.
What are the key properties of N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 541.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 174241854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).