3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C25H19F5N8O2S — CID 19451454

About 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19451454) has the molecular formula C25H19F5N8O2S and a molecular weight of 590.54 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19451454
• Molecular Formula: C25H19F5N8O2S
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.13
• IUPAC Name: 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(C(F)(F)F)cc(C6CC6)nc45)c23)cnn1C
• InChI: InChI=1S/C25H19F5N8O2S/c1-9-12(7-32-37(9)2)11-5-15(20(26)27)35-24-17(11)18(19(41-24)21(31)39)36-23(40)13-8-33-38-16(25(28,29)30)6-14(10-3-4-10)34-22(13)38/h5-8,10,20H,3-4H2,1-2H3,(H2,31,39)(H,36,40)
• InChIKey: WYYMEJJRSMLYMV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19451454) is 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cnn5c(C(F)(F)F)cc(C6CC6)nc45)c23)cnn1C.

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

The InChIKey is WYYMEJJRSMLYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N8O2S/c1-9-12(7-32-37(9)2)11-5-15(20(26)27)35-24-17(11)18(19(41-24)21(31)39)36-23(40)13-8-33-38-16(25(28,29)30)6-14(10-3-4-10)34-22(13)38/h5-8,10,20H,3-4H2,1-2H3,(H2,31,39)(H,36,40).

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

3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19451454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).