3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H20F6N6O2S — CID 19466380

About 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19466380) has the molecular formula C27H20F6N6O2S and a molecular weight of 606.55 g/mol. Its IUPAC name is 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19466380
• Molecular Formula: C27H20F6N6O2S
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.13
• IUPAC Name: 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)cc2n1
• InChI: InChI=1S/C27H20F6N6O2S/c1-25(2,3)15-11-17(27(31,32)33)39-18(35-15)10-14(38-39)23(41)37-20-19-13(12-7-5-4-6-8-12)9-16(26(28,29)30)36-24(19)42-21(20)22(34)40/h4-11H,1-3H3,(H2,34,40)(H,37,41)
• InChIKey: PKEGBRVNNNERBM-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19466380) is 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)cc2n1.

What is the InChIKey of 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is PKEGBRVNNNERBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N6O2S/c1-25(2,3)15-11-17(27(31,32)33)39-18(35-15)10-14(38-39)23(41)37-20-19-13(12-7-5-4-6-8-12)9-16(26(28,29)30)36-24(19)42-21(20)22(34)40/h4-11H,1-3H3,(H2,34,40)(H,37,41).

What are the key properties of 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 606.55 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19466380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).