propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

C22H19F3N4O3S2 — CID 1023171

About propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 1023171) has the molecular formula C22H19F3N4O3S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 1023171
• Molecular Formula: C22H19F3N4O3S2
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.09
• IUPAC Name: propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: Cc1sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c(C(=O)OC(C)C)c1C
• InChI: InChI=1S/C22H19F3N4O3S2/c1-10(2)32-21(31)18-11(3)12(4)34-20(18)27-19(30)14-9-17-26-13(15-6-5-7-33-15)8-16(22(23,24)25)29(17)28-14/h5-10H,1-4H3,(H,27,30)
• InChIKey: GKBGJLBEYGGWJS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 1023171) is propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is Cc1sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c(C(=O)OC(C)C)c1C.

What is the InChIKey of propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is GKBGJLBEYGGWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S2/c1-10(2)32-21(31)18-11(3)12(4)34-20(18)27-19(30)14-9-17-26-13(15-6-5-7-33-15)8-16(22(23,24)25)29(17)28-14/h5-10H,1-4H3,(H,27,30).

What are the key properties of propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate?

propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4,5-dimethyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1023171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).