4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide

C34H33F3N8O — CID 155689010

About 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide

4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 155689010) has the molecular formula C34H33F3N8O and a molecular weight of 626.69 g/mol. Its IUPAC name is 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 155689010
• Molecular Formula: C34H33F3N8O
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.27
• IUPAC Name: 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C3CCN(C)CC3)cc2C(F)(F)F)cc1Nc1nccc(-c2cncc(-c3ccn(C)n3)c2)n1
• InChI: InChI=1S/C34H33F3N8O/c1-21-4-5-24(32(46)40-30-7-6-23(17-27(30)34(35,36)37)22-9-13-44(2)14-10-22)18-31(21)42-33-39-12-8-28(41-33)25-16-26(20-38-19-25)29-11-15-45(3)43-29/h4-8,11-12,15-20,22H,9-10,13-14H2,1-3H3,(H,40,46)(H,39,41,42)
• InChIKey: JNQMMYJPGTYMGX-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide (CID 155689010) is 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(C3CCN(C)CC3)cc2C(F)(F)F)cc1Nc1nccc(-c2cncc(-c3ccn(C)n3)c2)n1.

What is the InChIKey of 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

The InChIKey is JNQMMYJPGTYMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O/c1-21-4-5-24(32(46)40-30-7-6-23(17-27(30)34(35,36)37)22-9-13-44(2)14-10-22)18-31(21)42-33-39-12-8-28(41-33)25-16-26(20-38-19-25)29-11-15-45(3)43-29/h4-8,11-12,15-20,22H,9-10,13-14H2,1-3H3,(H,40,46)(H,39,41,42).

What are the key properties of 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 626.69 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]-3-[[4-[5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155689010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).