N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H26F2N8O4 — CID 135186626

About N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186626) has the molecular formula C26H26F2N8O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135186626
• Molecular Formula: C26H26F2N8O4
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCCCC2)nc1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12
• InChI: InChI=1S/C26H26F2N8O4/c27-26(28)40-20-12-18-21(39-10-6-29-18)11-16(20)23-19(14-35(33-23)15-22(37)34-7-2-1-3-8-34)32-25(38)17-13-31-36-9-4-5-30-24(17)36/h4-5,9,11-14,26,29H,1-3,6-8,10,15H2,(H,32,38)
• InChIKey: HZLKWJDWEWEWNZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 127.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	3.26
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-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186626) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)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-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCCCC2)nc1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12.

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

The InChIKey is HZLKWJDWEWEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O4/c27-26(28)40-20-12-18-21(39-10-6-29-18)11-16(20)23-19(14-35(33-23)15-22(37)34-7-2-1-3-8-34)32-25(38)17-13-31-36-9-4-5-30-24(17)36/h4-5,9,11-14,26,29H,1-3,6-8,10,15H2,(H,32,38).

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

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 3.26, 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-benzoxazin-7-yl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).