N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H32F2N8O3S — CID 145317149

About N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145317149) has the molecular formula C27H32F2N8O3S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145317149
• Molecular Formula: C27H32F2N8O3S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)Sc1ccc(OC(F)F)c(C2NN(CC(=O)N3CCN(C)CC3)C=C2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C27H32F2N8O3S/c1-17(2)41-18-5-6-22(40-27(28)29)19(13-18)24-21(32-26(39)20-14-31-37-8-4-7-30-25(20)37)15-36(33-24)16-23(38)35-11-9-34(3)10-12-35/h4-8,13-15,17,24,27,33H,9-12,16H2,1-3H3,(H,32,39)
• InChIKey: OREKGTNONOIVBG-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145317149) is N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(C2NN(CC(=O)N3CCN(C)CC3)C=C2NC(=O)c2cnn3cccnc23)c1.

What is the InChIKey of N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OREKGTNONOIVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O3S/c1-17(2)41-18-5-6-22(40-27(28)29)19(13-18)24-21(32-26(39)20-14-31-37-8-4-7-30-25(20)37)15-36(33-24)16-23(38)35-11-9-34(3)10-12-35/h4-8,13-15,17,24,27,33H,9-12,16H2,1-3H3,(H,32,39).

What are the key properties of N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 586.67 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,5-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145317149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).