N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H33ClF2N8O4 — CID 118522886

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522886) has the molecular formula C33H33ClF2N8O4 and a molecular weight of 679.13 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522886
• Molecular Formula: C33H33ClF2N8O4
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.23
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCc1ccc(O)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C33H33ClF2N8O4/c1-41(14-9-21-3-6-24(45)7-4-21)23-10-15-42(16-11-23)29(46)20-43-19-27(39-32(47)26-18-38-44-13-2-12-37-31(26)44)30(40-43)25-17-22(34)5-8-28(25)48-33(35)36/h2-8,12-13,17-19,23,33,45H,9-11,14-16,20H2,1H3,(H,39,47)
• InChIKey: SHNNKAWGFGJXQR-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 130.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522886) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCc1ccc(O)cc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SHNNKAWGFGJXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N8O4/c1-41(14-9-21-3-6-24(45)7-4-21)23-10-15-42(16-11-23)29(46)20-43-19-27(39-32(47)26-18-38-44-13-2-12-37-31(26)44)30(40-43)25-17-22(34)5-8-28(25)48-33(35)36/h2-8,12-13,17-19,23,33,45H,9-11,14-16,20H2,1H3,(H,39,47).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 679.13 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).