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

C26H26F2N8O4S — CID 135200198

About N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200198) has the molecular formula C26H26F2N8O4S and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135200198
• Molecular Formula: C26H26F2N8O4S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12
• InChI: InChI=1S/C26H26F2N8O4S/c27-26(28)40-20-11-18-21(41-9-5-29-18)10-16(20)23-19(32-25(39)17-12-31-36-6-1-4-30-24(17)36)13-35(33-23)14-22(38)34-7-2-15(37)3-8-34/h1,4,6,10-13,15,26,29,37H,2-3,5,7-9,14H2,(H,32,39)
• InChIKey: LYDLQNJHTPABBF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 138.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
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-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200198) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(O)CC2)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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LYDLQNJHTPABBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O4S/c27-26(28)40-20-11-18-21(41-9-5-29-18)10-16(20)23-19(32-25(39)17-12-31-36-6-1-4-30-24(17)36)13-35(33-23)14-22(38)34-7-2-15(37)3-8-34/h1,4,6,10-13,15,26,29,37H,2-3,5,7-9,14H2,(H,32,39).

What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 584.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 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-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).