ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C26H28F3N5O5S2 — CID 134170758

About ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 134170758) has the molecular formula C26H28F3N5O5S2 and a molecular weight of 611.67 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• PubChem CID: 134170758
• Molecular Formula: C26H28F3N5O5S2
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.15
• IUPAC Name: ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2Cc3sc(NC(=O)Cc4ccc(S(=O)(=O)CC)cc4)nc3C2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C26H28F3N5O5S2/c1-5-39-23(36)17-12-30-24(33-22(17)26(27,28)29)34-13-18-20(21(34)14(3)4)32-25(40-18)31-19(35)11-15-7-9-16(10-8-15)41(37,38)6-2/h7-10,12,14,21H,5-6,11,13H2,1-4H3,(H,31,32,35)
• InChIKey: BCRRSGHVDWOYKA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 134170758) is ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2Cc3sc(NC(=O)Cc4ccc(S(=O)(=O)CC)cc4)nc3C2C(C)C)nc1C(F)(F)F.

What is the InChIKey of ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

The InChIKey is BCRRSGHVDWOYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S2/c1-5-39-23(36)17-12-30-24(33-22(17)26(27,28)29)34-13-18-20(21(34)14(3)4)32-25(40-18)31-19(35)11-15-7-9-16(10-8-15)41(37,38)6-2/h7-10,12,14,21H,5-6,11,13H2,1-4H3,(H,31,32,35).

What are the key properties of ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?

ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 611.67 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 134170758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).