N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H32F2N8O4S — CID 129164807

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164807) has the molecular formula C29H32F2N8O4S and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129164807
• Molecular Formula: C29H32F2N8O4S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)C4COC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C29H32F2N8O4S/c1-36(19-16-42-17-19)18-6-10-37(11-7-18)25(40)15-38-14-23(34-28(41)22-13-33-39-9-3-8-32-27(22)39)26(35-38)21-12-20(44-2)4-5-24(21)43-29(30)31/h3-5,8-9,12-14,18-19,29H,6-7,10-11,15-17H2,1-2H3,(H,34,41)
• InChIKey: VFFDTNWUKVMFME-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 119.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164807) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)C4COC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.

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

The InChIKey is VFFDTNWUKVMFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O4S/c1-36(19-16-42-17-19)18-6-10-37(11-7-18)25(40)15-38-14-23(34-28(41)22-13-33-39-9-3-8-32-27(22)39)26(35-38)21-12-20(44-2)4-5-24(21)43-29(30)31/h3-5,8-9,12-14,18-19,29H,6-7,10-11,15-17H2,1-2H3,(H,34,41).

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

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 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-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).