N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide

C26H27F5N6O5 — CID 171732819

IUPACN-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC(F)(F)C1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C26H27F5N6O5/c1-36(21(39)18(14-8-25(27,28)9-14)34-23(41)26(29,30)31)16(7-13-4-5-13)20(38)37-12-24(10-15(37)11-32)22(40)35-19-17(42-24)3-2-6-33-19/h2-3,6,13-16,18H,4-5,7-10,12H2,1H3,(H,34,41)(H,33,35,40)/t15-,16-,18-,24+/m0/s1
InChIKeyLNDAGTUYXNRPPF-VUNWAWHJSA-N
MW598.53 g/mol
LogP2.00
Rot. Bonds7

About N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 171732819) has the molecular formula C26H27F5N6O5 and a molecular weight of 598.53 g/mol. Its IUPAC name is N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID171732819
Molecular FormulaC26H27F5N6O5
Molecular Weight598.53 g/mol
Exact Mass598.20
IUPAC NameN-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC(F)(F)C1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C26H27F5N6O5/c1-36(21(39)18(14-8-25(27,28)9-14)34-23(41)26(29,30)31)16(7-13-4-5-13)20(38)37-12-24(10-15(37)11-32)22(40)35-19-17(42-24)3-2-6-33-19/h2-3,6,13-16,18H,4-5,7-10,12H2,1H3,(H,34,41)(H,33,35,40)/t15-,16-,18-,24+/m0/s1
InChIKeyLNDAGTUYXNRPPF-VUNWAWHJSA-N
XLogP2.00
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 171732819) is N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide is CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC(F)(F)C1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O.
What is the InChIKey of N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is LNDAGTUYXNRPPF-VUNWAWHJSA-N. The full InChI is InChI=1S/C26H27F5N6O5/c1-36(21(39)18(14-8-25(27,28)9-14)34-23(41)26(29,30)31)16(7-13-4-5-13)20(38)37-12-24(10-15(37)11-32)22(40)35-19-17(42-24)3-2-6-33-19/h2-3,6,13-16,18H,4-5,7-10,12H2,1H3,(H,34,41)(H,33,35,40)/t15-,16-,18-,24+/m0/s1.
What are the key properties of N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 598.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(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]-methylamino]-1-(3,3-difluorocyclobutyl)-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171732819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).