(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C24H27F3N6O5 — CID 171732736

IUPAC(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C#N)N(C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)O2
InChIInChI=1S/C24H27F3N6O5/c1-12-4-7-17-18(29-12)31-21(36)23(38-17)9-15(10-28)33(11-23)20(35)16(8-14-5-6-14)32(3)19(34)13(2)30-22(37)24(25,26)27/h4,7,13-16H,5-6,8-9,11H2,1-3H3,(H,30,37)(H,29,31,36)/t13-,15-,16-,23+/m0/s1
InChIKeyYYDQFTFVAZUMBB-UTFIAIKYSA-N
MW536.51 g/mol
LogP1.28
Rot. Bonds6

About (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171732736) has the molecular formula C24H27F3N6O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID171732736
Molecular FormulaC24H27F3N6O5
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C#N)N(C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)O2
InChIInChI=1S/C24H27F3N6O5/c1-12-4-7-17-18(29-12)31-21(36)23(38-17)9-15(10-28)33(11-23)20(35)16(8-14-5-6-14)32(3)19(34)13(2)30-22(37)24(25,26)27/h4,7,13-16H,5-6,8-9,11H2,1-3H3,(H,30,37)(H,29,31,36)/t13-,15-,16-,23+/m0/s1
InChIKeyYYDQFTFVAZUMBB-UTFIAIKYSA-N
XLogP1.28
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171732736) is (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is Cc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C#N)N(C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)O2.
What is the InChIKey of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is YYDQFTFVAZUMBB-UTFIAIKYSA-N. The full InChI is InChI=1S/C24H27F3N6O5/c1-12-4-7-17-18(29-12)31-21(36)23(38-17)9-15(10-28)33(11-23)20(35)16(8-14-5-6-14)32(3)19(34)13(2)30-22(37)24(25,26)27/h4,7,13-16H,5-6,8-9,11H2,1-3H3,(H,30,37)(H,29,31,36)/t13-,15-,16-,23+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 536.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171732736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).