N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C34H31ClF2N10O2 — CID 167846428

About N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167846428) has the molecular formula C34H31ClF2N10O2 and a molecular weight of 685.14 g/mol. Its IUPAC name is N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167846428
• Molecular Formula: C34H31ClF2N10O2
• Molecular Weight: 685.14 g/mol
• Exact Mass: 684.23
• IUPAC Name: N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5CCN(C(=O)c6c(C)nn(-c7ccccc7Cl)c6C(F)F)CC5)nn4)cc3)c2n1
• InChI: InChI=1S/C34H31ClF2N10O2/c1-19-16-20(2)46-32(39-19)25(17-38-46)33(48)40-23-10-8-22(9-11-23)27-18-45(43-41-27)24-12-14-44(15-13-24)34(49)29-21(3)42-47(30(29)31(36)37)28-7-5-4-6-26(28)35/h4-11,16-18,24,31H,12-15H2,1-3H3,(H,40,48)
• InChIKey: BXXUMNXYQNHUBR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 128.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.14
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167846428) is N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5CCN(C(=O)c6c(C)nn(-c7ccccc7Cl)c6C(F)F)CC5)nn4)cc3)c2n1.

What is the InChIKey of N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BXXUMNXYQNHUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF2N10O2/c1-19-16-20(2)46-32(39-19)25(17-38-46)33(48)40-23-10-8-22(9-11-23)27-18-45(43-41-27)24-12-14-44(15-13-24)34(49)29-21(3)42-47(30(29)31(36)37)28-7-5-4-6-26(28)35/h4-11,16-18,24,31H,12-15H2,1-3H3,(H,40,48).

What are the key properties of N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 685.14 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[1-[1-(2-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carbonyl]piperidin-4-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167846428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).