(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C24H24F6N6O5 — CID 171732724

IUPAC(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCN(C(=O)[C@H](CC(F)(F)F)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C24H24F6N6O5/c1-35(18(37)14(9-23(25,26)27)33-21(40)24(28,29)30)15(7-12-4-5-12)19(38)36-11-22(8-13(36)10-31)20(39)34-17-16(41-22)3-2-6-32-17/h2-3,6,12-15H,4-5,7-9,11H2,1H3,(H,33,40)(H,32,34,39)/t13-,14-,15-,22+/m0/s1
InChIKeyDXYZGVZMBACCJT-GVRJUGSUSA-N
MW590.48 g/mol
LogP1.90
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171732724) has the molecular formula C24H24F6N6O5 and a molecular weight of 590.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID171732724
Molecular FormulaC24H24F6N6O5
Molecular Weight590.48 g/mol
Exact Mass590.17
IUPAC Name(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCN(C(=O)[C@H](CC(F)(F)F)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C24H24F6N6O5/c1-35(18(37)14(9-23(25,26)27)33-21(40)24(28,29)30)15(7-12-4-5-12)19(38)36-11-22(8-13(36)10-31)20(39)34-17-16(41-22)3-2-6-32-17/h2-3,6,12-15H,4-5,7-9,11H2,1H3,(H,33,40)(H,32,34,39)/t13-,14-,15-,22+/m0/s1
InChIKeyDXYZGVZMBACCJT-GVRJUGSUSA-N
XLogP1.90
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171732724) is (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CN(C(=O)[C@H](CC(F)(F)F)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is DXYZGVZMBACCJT-GVRJUGSUSA-N. The full InChI is InChI=1S/C24H24F6N6O5/c1-35(18(37)14(9-23(25,26)27)33-21(40)24(28,29)30)15(7-12-4-5-12)19(38)36-11-22(8-13(36)10-31)20(39)34-17-16(41-22)3-2-6-32-17/h2-3,6,12-15H,4-5,7-9,11H2,1H3,(H,33,40)(H,32,34,39)/t13-,14-,15-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 590.48 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,4,4-trifluoro-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171732724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).