N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H24ClF2N7O2S — CID 118522478

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522478) has the molecular formula C27H24ClF2N7O2S and a molecular weight of 584.05 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522478
• Molecular Formula: C27H24ClF2N7O2S
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.14
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(CNCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)cc1
• InChI: InChI=1S/C27H24ClF2N7O2S/c1-40-19-6-3-17(4-7-19)14-31-10-12-36-16-22(34-26(38)21-15-33-37-11-2-9-32-25(21)37)24(35-36)20-13-18(28)5-8-23(20)39-27(29)30/h2-9,11,13,15-16,27,31H,10,12,14H2,1H3,(H,34,38)
• InChIKey: MLGCKLIKSKBAAU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522478) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(CNCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)cc1.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MLGCKLIKSKBAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N7O2S/c1-40-19-6-3-17(4-7-19)14-31-10-12-36-16-22(34-26(38)21-15-33-37-11-2-9-32-25(21)37)24(35-36)20-13-18(28)5-8-23(20)39-27(29)30/h2-9,11,13,15-16,27,31H,10,12,14H2,1H3,(H,34,38).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 584.05 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).