N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H33ClF2N8O3 — CID 118522436

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522436) has the molecular formula C33H33ClF2N8O3 and a molecular weight of 663.13 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-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-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522436
• Molecular Formula: C33H33ClF2N8O3
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.23
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)CC1(c2ccccc2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C33H33ClF2N8O3/c1-41(2)21-33(22-7-4-3-5-8-22)11-15-42(16-12-33)28(45)20-43-19-26(39-31(46)25-18-38-44-14-6-13-37-30(25)44)29(40-43)24-17-23(34)9-10-27(24)47-32(35)36/h3-10,13-14,17-19,32H,11-12,15-16,20-21H2,1-2H3,(H,39,46)
• InChIKey: GQEMIAYUFFEPRK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-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-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522436) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-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-[(dimethylamino)methyl]-4-phenylpiperidin-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-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CC1(c2ccccc2)CCN(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-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GQEMIAYUFFEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N8O3/c1-41(2)21-33(22-7-4-3-5-8-22)11-15-42(16-12-33)28(45)20-43-19-26(39-31(46)25-18-38-44-14-6-13-37-30(25)44)29(40-43)24-17-23(34)9-10-27(24)47-32(35)36/h3-10,13-14,17-19,32H,11-12,15-16,20-21H2,1-2H3,(H,39,46).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 663.13 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(dimethylamino)methyl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).