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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide

C27H31F3N6O5 — CID 171732751

IUPACN-[(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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide
SMILESCN(C(=O)C1(NC(=O)C(F)(F)F)CCCCC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H31F3N6O5/c1-35(24(40)25(9-3-2-4-10-25)34-23(39)27(28,29)30)18(12-16-7-8-16)21(37)36-15-26(13-17(36)14-31)22(38)33-20-19(41-26)6-5-11-32-20/h5-6,11,16-18H,2-4,7-10,12-13,15H2,1H3,(H,34,39)(H,32,33,38)/t17-,18-,26+/m0/s1
InChIKeyXGWVWPXWJPHSNZ-QSAFDGGLSA-N
MW576.58 g/mol
LogP2.28
Rot. Bonds6

About 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide

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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 171732751) has the molecular formula C27H31F3N6O5 and a molecular weight of 576.58 g/mol. Its IUPAC name is 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide
PubChem CID171732751
Molecular FormulaC27H31F3N6O5
Molecular Weight576.58 g/mol
Exact Mass576.23
IUPAC NameN-[(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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide
SMILESCN(C(=O)C1(NC(=O)C(F)(F)F)CCCCC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H31F3N6O5/c1-35(24(40)25(9-3-2-4-10-25)34-23(39)27(28,29)30)18(12-16-7-8-16)21(37)36-15-26(13-17(36)14-31)22(38)33-20-19(41-26)6-5-11-32-20/h5-6,11,16-18H,2-4,7-10,12-13,15H2,1H3,(H,34,39)(H,32,33,38)/t17-,18-,26+/m0/s1
InChIKeyXGWVWPXWJPHSNZ-QSAFDGGLSA-N
XLogP2.28
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide (CID 171732751) is 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide is CN(C(=O)C1(NC(=O)C(F)(F)F)CCCCC1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O.
What is the InChIKey of 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
The InChIKey is XGWVWPXWJPHSNZ-QSAFDGGLSA-N. The full InChI is InChI=1S/C27H31F3N6O5/c1-35(24(40)25(9-3-2-4-10-25)34-23(39)27(28,29)30)18(12-16-7-8-16)21(37)36-15-26(13-17(36)14-31)22(38)33-20-19(41-26)6-5-11-32-20/h5-6,11,16-18H,2-4,7-10,12-13,15H2,1H3,(H,34,39)(H,32,33,38)/t17-,18-,26+/m0/s1.
What are the key properties of 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide?
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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 576.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methyl-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 171732751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).