N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H34F2N8O3 — CID 166354153

About N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166354153) has the molecular formula C37H34F2N8O3 and a molecular weight of 676.73 g/mol. Its IUPAC name is N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166354153
• Molecular Formula: C37H34F2N8O3
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.27
• IUPAC Name: N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1cc(C2CCCN(C(=O)c3ccccc3Cn3cc(-c4ccc(NC(=O)c5cnn6c(C)cc(C)nc56)cc4)nn3)C2)cc(F)c1F
• InChI: InChI=1S/C37H34F2N8O3/c1-22-15-23(2)47-35(41-22)30(18-40-47)36(48)42-28-12-10-24(11-13-28)32-21-46(44-43-32)20-26-7-4-5-9-29(26)37(49)45-14-6-8-25(19-45)27-16-31(38)34(39)33(17-27)50-3/h4-5,7,9-13,15-18,21,25H,6,8,14,19-20H2,1-3H3,(H,42,48)
• InChIKey: QXKISZQDOFYFNM-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166354153) is N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc(C2CCCN(C(=O)c3ccccc3Cn3cc(-c4ccc(NC(=O)c5cnn6c(C)cc(C)nc56)cc4)nn3)C2)cc(F)c1F.

What is the InChIKey of N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QXKISZQDOFYFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O3/c1-22-15-23(2)47-35(41-22)30(18-40-47)36(48)42-28-12-10-24(11-13-28)32-21-46(44-43-32)20-26-7-4-5-9-29(26)37(49)45-14-6-8-25(19-45)27-16-31(38)34(39)33(17-27)50-3/h4-5,7,9-13,15-18,21,25H,6,8,14,19-20H2,1-3H3,(H,42,48).

What are the key properties of N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 676.73 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166354153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).