N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H39F2N9O4S — CID 139421561

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421561) has the molecular formula C31H39F2N9O4S and a molecular weight of 671.78 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421561
• Molecular Formula: C31H39F2N9O4S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.28
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(CC=O)CCN(C)C)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
• InChI: InChI=1S/C31H39F2N9O4S/c1-38(2)13-14-39(15-16-43)21-7-11-40(12-8-21)27(44)20-41-19-25(36-30(45)24-18-35-42-10-4-9-34-29(24)42)28(37-41)23-17-22(47-3)5-6-26(23)46-31(32)33/h4-6,9-10,16-17,19,21,31,35H,7-8,11-15,18,20H2,1-3H3,(H,36,45)
• InChIKey: DDKJOIWGLQBRQF-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421561) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(CC=O)CCN(C)C)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DDKJOIWGLQBRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N9O4S/c1-38(2)13-14-39(15-16-43)21-7-11-40(12-8-21)27(44)20-41-19-25(36-30(45)24-18-35-42-10-4-9-34-29(24)42)28(37-41)23-17-22(47-3)5-6-26(23)46-31(32)33/h4-6,9-10,16-17,19,21,31,35H,7-8,11-15,18,20H2,1-3H3,(H,36,45).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 671.78 g/mol, XLogP of 2.50, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).