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

C33H38F2N8O5S — CID 135379255

About N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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 135379255) has the molecular formula C33H38F2N8O5S and a molecular weight of 696.78 g/mol. Its IUPAC name is N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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: 135379255
• Molecular Formula: C33H38F2N8O5S
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.27
• IUPAC Name: N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3ccc(SC4CC(OC(F)F)CCO4)cc3)n2)CC1)C1COC1
• InChI: InChI=1S/C33H38F2N8O5S/c1-40(23-19-46-20-23)22-7-12-41(13-8-22)28(44)18-42-17-27(38-32(45)26-16-37-43-11-2-10-36-31(26)43)30(39-42)21-3-5-25(6-4-21)49-29-15-24(9-14-47-29)48-33(34)35/h2-6,10-11,16-17,22-24,29,33H,7-9,12-15,18-20H2,1H3,(H,38,45)
• InChIKey: PWXLIHQBMRIEQW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 128.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135379255) is N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3ccc(SC4CC(OC(F)F)CCO4)cc3)n2)CC1)C1COC1.

What is the InChIKey of N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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 PWXLIHQBMRIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O5S/c1-40(23-19-46-20-23)22-7-12-41(13-8-22)28(44)18-42-17-27(38-32(45)26-16-37-43-11-2-10-36-31(26)43)30(39-42)21-3-5-25(6-4-21)49-29-15-24(9-14-47-29)48-33(34)35/h2-6,10-11,16-17,22-24,29,33H,7-9,12-15,18-20H2,1H3,(H,38,45).

What are the key properties of N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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 696.78 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-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 135379255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).