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

C20H17F2N7O3 — CID 146236200

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

N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236200) has the molecular formula C20H17F2N7O3 and a molecular weight of 441.40 g/mol. Its IUPAC name is N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146236200
• Molecular Formula: C20H17F2N7O3
• Molecular Weight: 441.40 g/mol
• Exact Mass: 441.14
• IUPAC Name: N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H]1COc2cc(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)c(OC(F)F)cc2N1
• InChI: InChI=1S/C20H17F2N7O3/c1-10-9-31-16-5-11(15(32-20(21)22)6-13(16)26-10)17-14(8-24-28-17)27-19(30)12-7-25-29-4-2-3-23-18(12)29/h2-8,10,20,26H,9H2,1H3,(H,24,28)(H,27,30)/t10-/m0/s1
• InChIKey: XNZVQJDWVJETDO-JTQLQIEISA-N
• XLogP: 3.17
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236200) is N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1COc2cc(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)c(OC(F)F)cc2N1.

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

The InChIKey is XNZVQJDWVJETDO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F2N7O3/c1-10-9-31-16-5-11(15(32-20(21)22)6-13(16)26-10)17-14(8-24-28-17)27-19(30)12-7-25-29-4-2-3-23-18(12)29/h2-8,10,20,26H,9H2,1H3,(H,24,28)(H,27,30)/t10-/m0/s1.

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

N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S)-6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).