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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide

C27H31F3N6O5 — CID 171732829

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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H31F3N6O5/c1-35(23(38)20(16-5-2-3-6-16)33-25(40)27(28,29)30)18(11-15-8-9-15)22(37)36-14-26(12-17(36)13-31)24(39)34-21-19(41-26)7-4-10-32-21/h4,7,10,15-18,20H,2-3,5-6,8-9,11-12,14H2,1H3,(H,33,40)(H,32,34,39)/t17-,18-,20-,26+/m0/s1
InChIKeyUBGJXISYNLWMMH-QZUYBOIVSA-N
MW576.58 g/mol
LogP2.14
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-cyclopentyl-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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 171732829) has the molecular formula C27H31F3N6O5 and a molecular weight of 576.58 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-cyclopentyl-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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID171732829
Molecular FormulaC27H31F3N6O5
Molecular Weight576.58 g/mol
Exact Mass576.23
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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H31F3N6O5/c1-35(23(38)20(16-5-2-3-6-16)33-25(40)27(28,29)30)18(11-15-8-9-15)22(37)36-14-26(12-17(36)13-31)24(39)34-21-19(41-26)7-4-10-32-21/h4,7,10,15-18,20H,2-3,5-6,8-9,11-12,14H2,1H3,(H,33,40)(H,32,34,39)/t17-,18-,20-,26+/m0/s1
InChIKeyUBGJXISYNLWMMH-QZUYBOIVSA-N
XLogP2.14
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 52.14
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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclopentyl-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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 171732829) 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-cyclopentyl-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-cyclopentyl-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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide is CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCC1)[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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is UBGJXISYNLWMMH-QZUYBOIVSA-N. The full InChI is InChI=1S/C27H31F3N6O5/c1-35(23(38)20(16-5-2-3-6-16)33-25(40)27(28,29)30)18(11-15-8-9-15)22(37)36-14-26(12-17(36)13-31)24(39)34-21-19(41-26)7-4-10-32-21/h4,7,10,15-18,20H,2-3,5-6,8-9,11-12,14H2,1H3,(H,33,40)(H,32,34,39)/t17-,18-,20-,26+/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-cyclopentyl-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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 576.58 g/mol, XLogP of 2.14, 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-cyclopentyl-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171732829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).