N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide

C27H29F3N6O5 — CID 171732748

IUPACN-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC(C1)C2)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H29F3N6O5/c1-35(22(38)19(25-8-15(9-25)10-25)33-24(40)27(28,29)30)17(7-14-4-5-14)21(37)36-13-26(11-16(36)12-31)23(39)34-20-18(41-26)3-2-6-32-20/h2-3,6,14-17,19H,4-5,7-11,13H2,1H3,(H,33,40)(H,32,34,39)/t15?,16-,17-,19+,25?,26+/m0/s1
InChIKeyLSFVRQKFGBWEIU-HIHNXSBQSA-N
MW574.56 g/mol
LogP1.75
Rot. Bonds7

About N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 171732748) has the molecular formula C27H29F3N6O5 and a molecular weight of 574.56 g/mol. Its IUPAC name is N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID171732748
Molecular FormulaC27H29F3N6O5
Molecular Weight574.56 g/mol
Exact Mass574.22
IUPAC NameN-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC(C1)C2)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H29F3N6O5/c1-35(22(38)19(25-8-15(9-25)10-25)33-24(40)27(28,29)30)17(7-14-4-5-14)21(37)36-13-26(11-16(36)12-31)23(39)34-20-18(41-26)3-2-6-32-20/h2-3,6,14-17,19H,4-5,7-11,13H2,1H3,(H,33,40)(H,32,34,39)/t15?,16-,17-,19+,25?,26+/m0/s1
InChIKeyLSFVRQKFGBWEIU-HIHNXSBQSA-N
XLogP1.75
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 171732748) is N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide is CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC(C1)C2)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O.
What is the InChIKey of N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is LSFVRQKFGBWEIU-HIHNXSBQSA-N. The full InChI is InChI=1S/C27H29F3N6O5/c1-35(22(38)19(25-8-15(9-25)10-25)33-24(40)27(28,29)30)17(7-14-4-5-14)21(37)36-13-26(11-16(36)12-31)23(39)34-20-18(41-26)3-2-6-32-20/h2-3,6,14-17,19H,4-5,7-11,13H2,1H3,(H,33,40)(H,32,34,39)/t15?,16-,17-,19+,25?,26+/m0/s1.
What are the key properties of N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 574.56 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-bicyclo[1.1.1]pentanyl)-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]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171732748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).