N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H16F4N6O4S — CID 142622261

About N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142622261) has the molecular formula C22H16F4N6O4S and a molecular weight of 536.47 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 142622261
• Molecular Formula: C22H16F4N6O4S
• Molecular Weight: 536.47 g/mol
• Exact Mass: 536.09
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn([C@@H]2CCOC2=O)nc1-c1cc(SC(F)F)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C22H16F4N6O4S/c23-21(24)36-16-3-2-11(37-22(25)26)8-12(16)17-14(10-32(30-17)15-4-7-35-20(15)34)29-19(33)13-9-28-31-6-1-5-27-18(13)31/h1-3,5-6,8-10,15,21-22H,4,7H2,(H,29,33)/t15-/m1/s1
• InChIKey: FYNLNEZZJPSWRS-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142622261) is N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn([C@@H]2CCOC2=O)nc1-c1cc(SC(F)F)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FYNLNEZZJPSWRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H16F4N6O4S/c23-21(24)36-16-3-2-11(37-22(25)26)8-12(16)17-14(10-32(30-17)15-4-7-35-20(15)34)29-19(33)13-9-28-31-6-1-5-27-18(13)31/h1-3,5-6,8-10,15,21-22H,4,7H2,(H,29,33)/t15-/m1/s1.

What are the key properties of N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 536.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-(difluoromethylsulfanyl)phenyl]-1-[(3R)-2-oxooxolan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142622261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).