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

C23H19F2N7O4S — CID 135197199

About N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135197199) has the molecular formula C23H19F2N7O4S and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135197199
• Molecular Formula: C23H19F2N7O4S
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.12
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-(2-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCOC2=O)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12
• InChI: InChI=1S/C23H19F2N7O4S/c24-23(25)36-17-9-14-18(37-7-4-26-14)8-12(17)19-15(11-32(30-19)16-2-6-35-22(16)34)29-21(33)13-10-28-31-5-1-3-27-20(13)31/h1,3,5,8-11,16,23,26H,2,4,6-7H2,(H,29,33)
• InChIKey: HKZKUYDLAQQSJQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 124.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135197199) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCOC2=O)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12.

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

The InChIKey is HKZKUYDLAQQSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O4S/c24-23(25)36-17-9-14-18(37-7-4-26-14)8-12(17)19-15(11-32(30-19)16-2-6-35-22(16)34)29-21(33)13-10-28-31-5-1-3-27-20(13)31/h1,3,5,8-11,16,23,26H,2,4,6-7H2,(H,29,33).

What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-oxooxolan-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135197199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).