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

C23H22F2N8O3S — CID 135186851

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

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186851) has the molecular formula C23H22F2N8O3S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135186851
• Molecular Formula: C23H22F2N8O3S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.15
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCS3)n1
• InChI: InChI=1S/C23H22F2N8O3S/c1-31(2)19(34)12-32-11-16(29-22(35)14-10-28-33-6-3-4-27-21(14)33)20(30-32)13-8-18-15(26-5-7-37-18)9-17(13)36-23(24)25/h3-4,6,8-11,23,26H,5,7,12H2,1-2H3,(H,29,35)
• InChIKey: MVBHRZHKVRTKFA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• 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)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186851) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCS3)n1.

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

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

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

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

Where does this data come from?

All data for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).