methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

C20H17F3N4O4S — CID 2715978

IUPACmethyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
SMILESCNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O4S/c1-26-17(29)15-14(9-3-5-10(6-4-9)20(21,22)23)11(8-24)16(25)27-18(30)12(32-19(15)27)7-13(28)31-2/h3-6,12,14H,7,25H2,1-2H3,(H,26,29)/t12-,14+/m1/s1
InChIKeyICQGUOLSOICMCQ-OCCSQVGLSA-N
MW466.44 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2715978) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
PubChem CID2715978
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Namemethyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
SMILESCNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O4S/c1-26-17(29)15-14(9-3-5-10(6-4-9)20(21,22)23)11(8-24)16(25)27-18(30)12(32-19(15)27)7-13(28)31-2/h3-6,12,14H,7,25H2,1-2H3,(H,26,29)/t12-,14+/m1/s1
InChIKeyICQGUOLSOICMCQ-OCCSQVGLSA-N
XLogP1.96
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,7R)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2715970
methyl 2-[5-amino-6-cyano-8-[(3-methylphenyl)carbamoyl]-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 4874173
ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 2720439
methyl 2-[(2S,7S)-5-amino-6-cyano-8-[(2,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720427
methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720773
methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720446
methyl 2-[(2S,7S)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,6-difluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2715966
methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720463
methyl 2-[(2R,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720405
methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 3264881
2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid
CID 17273474
methyl 2-[(2S,7S)-5-amino-7-(2-chlorophenyl)-6-cyano-8-[(4-ethylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2715978) is methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is CNC(=O)C1=C2S[C@H](CC(=O)OC)C(=O)N2C(N)=C(C#N)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
The InChIKey is ICQGUOLSOICMCQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-26-17(29)15-14(9-3-5-10(6-4-9)20(21,22)23)11(8-24)16(25)27-18(30)12(32-19(15)27)7-13(28)31-2/h3-6,12,14H,7,25H2,1-2H3,(H,26,29)/t12-,14+/m1/s1.
What are the key properties of methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 466.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-[4-(trifluoromethyl)phenyl]-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2715978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).