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

C24H22F2N8O3S — CID 142622294

About N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-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-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142622294) has the molecular formula C24H22F2N8O3S and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-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-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 142622294
• Molecular Formula: C24H22F2N8O3S
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.15
• IUPAC Name: N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CC[C@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4c(cc3OC(F)F)NCCS4)n2)C1=O
• InChI: InChI=1S/C24H22F2N8O3S/c1-32-7-3-17(23(32)36)34-12-16(30-22(35)14-11-29-33-6-2-4-28-21(14)33)20(31-34)13-9-19-15(27-5-8-38-19)10-18(13)37-24(25)26/h2,4,6,9-12,17,24,27H,3,5,7-8H2,1H3,(H,30,35)/t17-/m0/s1
• InChIKey: ZJJQCBFQHFIILZ-KRWDZBQOSA-N
• XLogP: 3.37
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	3.37
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-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-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-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142622294) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-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-[(3S)-1-methyl-2-oxopyrrolidin-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-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC[C@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4c(cc3OC(F)F)NCCS4)n2)C1=O.

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

The InChIKey is ZJJQCBFQHFIILZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F2N8O3S/c1-32-7-3-17(23(32)36)34-12-16(30-22(35)14-11-29-33-6-2-4-28-21(14)33)20(31-34)13-9-19-15(27-5-8-38-19)10-18(13)37-24(25)26/h2,4,6,9-12,17,24,27H,3,5,7-8H2,1H3,(H,30,35)/t17-/m0/s1.

What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-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-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 3.37, 6 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-benzothiazin-7-yl]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142622294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).