N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23F4N7O3 — CID 138690604

About N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 138690604) has the molecular formula C23H23F4N7O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 138690604
• Molecular Formula: C23H23F4N7O3
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)C(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(C(F)CF)ccc2OC(F)F)n1
• InChI: InChI=1S/C23H23F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,19,23,35H,9,12H2,1-2H3,(H,30,36)
• InChIKey: XWSZYERSODYGJS-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 138690604) is N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(C(F)CF)ccc2OC(F)F)n1.

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

The InChIKey is XWSZYERSODYGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O3/c1-32(2)19(35)12-33-11-17(30-22(36)15-10-29-34-7-3-6-28-21(15)34)20(31-33)14-8-13(16(25)9-24)4-5-18(14)37-23(26)27/h3-8,10-11,16,19,23,35H,9,12H2,1-2H3,(H,30,36).

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

N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(1,2-difluoroethyl)-2-(difluoromethoxy)phenyl]-1-[2-(dimethylamino)-2-hydroxyethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 138690604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).