3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C24H19ClF4N8O2S — CID 19459783

About 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19459783) has the molecular formula C24H19ClF4N8O2S and a molecular weight of 594.98 g/mol. Its IUPAC name is 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19459783
• Molecular Formula: C24H19ClF4N8O2S
• Molecular Weight: 594.98 g/mol
• Exact Mass: 594.10
• IUPAC Name: 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc5nc(C)cc(C(F)(F)Cl)n5n4)c23)c1C
• InChI: InChI=1S/C24H19ClF4N8O2S/c1-4-36-10(3)12(8-31-36)11-6-13(20(26)27)33-23-17(11)18(19(40-23)21(30)38)34-22(39)14-7-16-32-9(2)5-15(24(25,28)29)37(16)35-14/h5-8,20H,4H2,1-3H3,(H2,30,38)(H,34,39)
• InChIKey: RBABATWCZXYSMA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19459783) is 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cc5nc(C)cc(C(F)(F)Cl)n5n4)c23)c1C.

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

The InChIKey is RBABATWCZXYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N8O2S/c1-4-36-10(3)12(8-31-36)11-6-13(20(26)27)33-23-17(11)18(19(40-23)21(30)38)34-22(39)14-7-16-32-9(2)5-15(24(25,28)29)37(16)35-14/h5-8,20H,4H2,1-3H3,(H2,30,38)(H,34,39).

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

3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 594.98 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19459783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).