4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide

C29H28F3N9O — CID 71451816

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide (PubChem CID 71451816) has the molecular formula C29H28F3N9O and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide
• PubChem CID: 71451816
• Molecular Formula: C29H28F3N9O
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.24
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn3cccnc23)nn1
• InChI: InChI=1S/C29H28F3N9O/c1-19-4-5-20(14-26(19)41-18-25(36-37-41)23-16-34-40-9-3-8-33-27(23)40)28(42)35-22-7-6-21(24(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42)
• InChIKey: KGUOPPORYLAEOV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide (CID 71451816) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn3cccnc23)nn1.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide?

The InChIKey is KGUOPPORYLAEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O/c1-19-4-5-20(14-26(19)41-18-25(36-37-41)23-16-34-40-9-3-8-33-27(23)40)28(42)35-22-7-6-21(24(15-22)29(30,31)32)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,35,42).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide has a molecular weight of 575.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[1,5-a]pyrimidin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 71451816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).