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

C24H25F2N7O4 — CID 146254907

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

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146254907) has the molecular formula C24H25F2N7O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[(2R)-2-(hydroxymethyl)butyl]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-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146254907
• Molecular Formula: C24H25F2N7O4
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC[C@@H](CO)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
• InChI: InChI=1S/C24H25F2N7O4/c1-2-14(13-34)11-32-12-18(30-23(35)16-10-29-33-6-3-4-28-22(16)33)21(31-32)15-8-20-17(27-5-7-36-20)9-19(15)37-24(25)26/h3-4,6,8-10,12,14,24,27,34H,2,5,7,11,13H2,1H3,(H,30,35)/t14-/m1/s1
• InChIKey: MWWUGIRLKNJQMU-CQSZACIVSA-N
• XLogP: 3.27
• TPSA: 127.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
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-[(2R)-2-(hydroxymethyl)butyl]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-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146254907) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[(2R)-2-(hydroxymethyl)butyl]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-[(2R)-2-(hydroxymethyl)butyl]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-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC[C@@H](CO)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1.

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

The InChIKey is MWWUGIRLKNJQMU-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F2N7O4/c1-2-14(13-34)11-32-12-18(30-23(35)16-10-29-33-6-3-4-28-22(16)33)21(31-32)15-8-20-17(27-5-7-36-20)9-19(15)37-24(25)26/h3-4,6,8-10,12,14,24,27,34H,2,5,7,11,13H2,1H3,(H,30,35)/t14-/m1/s1.

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

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 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-[(2R)-2-(hydroxymethyl)butyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146254907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).