tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C33H38F3N5O5 — CID 140622540

About tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 140622540) has the molecular formula C33H38F3N5O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 140622540
• Molecular Formula: C33H38F3N5O5
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.28
• IUPAC Name: tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4cccc(C(=O)N5CC6CN(C(=O)OC(C)(C)C)CC6C5)c4)cc3N2)cc1OC
• InChI: InChI=1S/C33H38F3N5O5/c1-32(2,3)46-31(43)40-17-22-15-39(16-23(22)18-40)30(42)21-8-6-7-19(11-21)25-14-29-37-24(13-28(33(34,35)36)41(29)38-25)20-9-10-26(44-4)27(12-20)45-5/h6-12,14,22-24,28,37H,13,15-18H2,1-5H3/t22?,23?,24-,28+/m0/s1
• InChIKey: QVNAGRWDNUMDLQ-OUZJGAADSA-N
• XLogP: 6.17
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 140622540) is tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4cccc(C(=O)N5CC6CN(C(=O)OC(C)(C)C)CC6C5)c4)cc3N2)cc1OC.

What is the InChIKey of tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is QVNAGRWDNUMDLQ-OUZJGAADSA-N. The full InChI is InChI=1S/C33H38F3N5O5/c1-32(2,3)46-31(43)40-17-22-15-39(16-23(22)18-40)30(42)21-8-6-7-19(11-21)25-14-29-37-24(13-28(33(34,35)36)41(29)38-25)20-9-10-26(44-4)27(12-20)45-5/h6-12,14,22-24,28,37H,13,15-18H2,1-5H3/t22?,23?,24-,28+/m0/s1.

What are the key properties of tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 641.69 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 140622540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).