(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

C24H19F3N8O2 — CID 58832581

IUPAC(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cnc4ccccc4n3)o2)c1
InChIInChI=1S/C24H19F3N8O2/c1-13(28)21(36)30-11-14-5-4-6-15(9-14)35-19(10-20(34-35)24(25,26)27)23-33-32-22(37-23)18-12-29-16-7-2-3-8-17(16)31-18/h2-10,12-13H,11,28H2,1H3,(H,30,36)/t13-/m0/s1
InChIKeyVMTBXSCMDGFKFM-ZDUSSCGKSA-N
MW508.46 g/mol
LogP3.51
Rot. Bonds6

About (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832581) has the molecular formula C24H19F3N8O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832581
Molecular FormulaC24H19F3N8O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cnc4ccccc4n3)o2)c1
InChIInChI=1S/C24H19F3N8O2/c1-13(28)21(36)30-11-14-5-4-6-15(9-14)35-19(10-20(34-35)24(25,26)27)23-33-32-22(37-23)18-12-29-16-7-2-3-8-17(16)31-18/h2-10,12-13H,11,28H2,1H3,(H,30,36)/t13-/m0/s1
InChIKeyVMTBXSCMDGFKFM-ZDUSSCGKSA-N
XLogP3.51
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832581) is (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cnc4ccccc4n3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is VMTBXSCMDGFKFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19F3N8O2/c1-13(28)21(36)30-11-14-5-4-6-15(9-14)35-19(10-20(34-35)24(25,26)27)23-33-32-22(37-23)18-12-29-16-7-2-3-8-17(16)31-18/h2-10,12-13H,11,28H2,1H3,(H,30,36)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 508.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-(5-quinoxalin-2-yl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).