ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H25F3N4O3S2 — CID 136695629

About ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 136695629) has the molecular formula C24H25F3N4O3S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 136695629
• Molecular Formula: C24H25F3N4O3S2
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.13
• IUPAC Name: ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C24H25F3N4O3S2/c1-3-34-23(33)20-13-7-6-12(2)9-17(13)36-22(20)29-21(32)15-11-19-28-14(16-5-4-8-35-16)10-18(24(25,26)27)31(19)30-15/h4-5,8,11-12,14,18,28H,3,6-7,9-10H2,1-2H3,(H,29,32)/t12-,14+,18-/m1/s1
• InChIKey: DKUFOLMDUPGJJT-UVBSCNOISA-N
• XLogP: 6.22
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 136695629) is ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DKUFOLMDUPGJJT-UVBSCNOISA-N. The full InChI is InChI=1S/C24H25F3N4O3S2/c1-3-34-23(33)20-13-7-6-12(2)9-17(13)36-22(20)29-21(32)15-11-19-28-14(16-5-4-8-35-16)10-18(24(25,26)27)31(19)30-15/h4-5,8,11-12,14,18,28H,3,6-7,9-10H2,1-2H3,(H,29,32)/t12-,14+,18-/m1/s1.

What are the key properties of ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-methyl-2-[[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 136695629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).