N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H22F2N8O3S — CID 142393114

About N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142393114) has the molecular formula C23H22F2N8O3S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 142393114
• Molecular Formula: C23H22F2N8O3S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.15
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CS3)n1
• InChI: InChI=1S/C23H22F2N8O3S/c1-31(2)6-7-32-11-16(29-22(35)14-10-27-33-5-3-4-26-21(14)33)20(30-32)13-8-18-15(28-19(34)12-37-18)9-17(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: CDNRDJPDPBXBJT-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142393114) is N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CS3)n1.

What is the InChIKey of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is CDNRDJPDPBXBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O3S/c1-31(2)6-7-32-11-16(29-22(35)14-10-27-33-5-3-4-26-21(14)33)20(30-32)13-8-18-15(28-19(34)12-37-18)9-17(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34)(H,29,35).

What are the key properties of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142393114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).