(2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C26H29F3N6O5 — CID 171732810

IUPAC(2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN(C(=O)[C@@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C26H29F3N6O5/c1-34(21(36)17(9-14-4-5-14)32-24(39)26(27,28)29)18(10-15-6-7-15)22(37)35-13-25(11-16(35)12-30)23(38)33-20-19(40-25)3-2-8-31-20/h2-3,8,14-18H,4-7,9-11,13H2,1H3,(H,32,39)(H,31,33,38)/t16-,17+,18-,25+/m0/s1
InChIKeyCFQJCEXIHIPTFW-BGWODGLRSA-N
MW562.55 g/mol
LogP1.75
Rot. Bonds8

About (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171732810) has the molecular formula C26H29F3N6O5 and a molecular weight of 562.55 g/mol. Its IUPAC name is (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID171732810
Molecular FormulaC26H29F3N6O5
Molecular Weight562.55 g/mol
Exact Mass562.22
IUPAC Name(2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN(C(=O)[C@@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C26H29F3N6O5/c1-34(21(36)17(9-14-4-5-14)32-24(39)26(27,28)29)18(10-15-6-7-15)22(37)35-13-25(11-16(35)12-30)23(38)33-20-19(40-25)3-2-8-31-20/h2-3,8,14-18H,4-7,9-11,13H2,1H3,(H,32,39)(H,31,33,38)/t16-,17+,18-,25+/m0/s1
InChIKeyCFQJCEXIHIPTFW-BGWODGLRSA-N
XLogP1.75
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171732810) is (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CN(C(=O)[C@@H](CC1CC1)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 (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is CFQJCEXIHIPTFW-BGWODGLRSA-N. The full InChI is InChI=1S/C26H29F3N6O5/c1-34(21(36)17(9-14-4-5-14)32-24(39)26(27,28)29)18(10-15-6-7-15)22(37)35-13-25(11-16(35)12-30)23(38)33-20-19(40-25)3-2-8-31-20/h2-3,8,14-18H,4-7,9-11,13H2,1H3,(H,32,39)(H,31,33,38)/t16-,17+,18-,25+/m0/s1.
What are the key properties of (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 562.55 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171732810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).