N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H34F2N8O3S2 — CID 139421553

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421553) has the molecular formula C29H34F2N8O3S2 and a molecular weight of 644.77 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421553
• Molecular Formula: C29H34F2N8O3S2
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.22
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCSCC4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
• InChI: InChI=1S/C29H34F2N8O3S2/c1-43-20-3-4-24(42-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-9-5-19(6-10-37)36-11-13-44-14-12-36/h2-4,7-8,15,17,19,29,33H,5-6,9-14,16,18H2,1H3,(H,34,41)
• InChIKey: GSGOMVCQEURKIP-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 107.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421553) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]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-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCSCC4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GSGOMVCQEURKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O3S2/c1-43-20-3-4-24(42-29(30)31)21(15-20)26-23(34-28(41)22-16-33-39-8-2-7-32-27(22)39)17-38(35-26)18-25(40)37-9-5-19(6-10-37)36-11-13-44-14-12-36/h2-4,7-8,15,17,19,29,33H,5-6,9-14,16,18H2,1H3,(H,34,41).

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

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 644.77 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).