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

C27H23F3N4O4S — CID 2715970

About 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

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 (PubChem CID 2715970) has the molecular formula C27H23F3N4O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 2715970
• Molecular Formula: C27H23F3N4O4S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.14
• IUPAC Name: 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
• SMILES: COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(C)cc3C)[C@H](c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C27H23F3N4O4S/c1-13-4-9-18(14(2)10-13)33-24(36)22-21(15-5-7-16(8-6-15)27(28,29)30)17(12-31)23(32)34-25(37)19(39-26(22)34)11-20(35)38-3/h4-10,19,21H,11,32H2,1-3H3,(H,33,36)/t19-,21-/m1/s1
• InChIKey: NHNJOVRXXOVQML-TZIWHRDSSA-N
• XLogP: 4.47
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(C)cc3C)[C@H](c3ccc(C(F)(F)F)cc3)C(C#N)=C(N)N2C1=O.

What is the InChIKey of 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?

The InChIKey is NHNJOVRXXOVQML-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H23F3N4O4S/c1-13-4-9-18(14(2)10-13)33-24(36)22-21(15-5-7-16(8-6-15)27(28,29)30)17(12-31)23(32)34-25(37)19(39-26(22)34)11-20(35)38-3/h4-10,19,21H,11,32H2,1-3H3,(H,33,36)/t19-,21-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 556.57 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 2715970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).