6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C28H22F2N8O2S — CID 19416475

About 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19416475) has the molecular formula C28H22F2N8O2S and a molecular weight of 572.60 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19416475
• Molecular Formula: C28H22F2N8O2S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.16
• IUPAC Name: 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2ccnc3c(C(=O)Nc4c(C(N)=O)sc5nc(C(F)F)cc(-c6ccccc6)c45)cnn23)c(C)n1
• InChI: InChI=1S/C28H22F2N8O2S/c1-3-37-13-18(14(2)36-37)20-9-10-32-26-17(12-33-38(20)26)27(40)35-22-21-16(15-7-5-4-6-8-15)11-19(24(29)30)34-28(21)41-23(22)25(31)39/h4-13,24H,3H2,1-2H3,(H2,31,39)(H,35,40)
• InChIKey: YXXPVJYJNHFESB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19416475) is 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2ccnc3c(C(=O)Nc4c(C(N)=O)sc5nc(C(F)F)cc(-c6ccccc6)c45)cnn23)c(C)n1.

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

The InChIKey is YXXPVJYJNHFESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N8O2S/c1-3-37-13-18(14(2)36-37)20-9-10-32-26-17(12-33-38(20)26)27(40)35-22-21-16(15-7-5-4-6-8-15)11-19(24(29)30)34-28(21)41-23(22)25(31)39/h4-13,24H,3H2,1-2H3,(H2,31,39)(H,35,40).

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

6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19416475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).