N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide

C34H34N8O — CID 162484945

About N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide

N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide (PubChem CID 162484945) has the molecular formula C34H34N8O and a molecular weight of 570.70 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
• PubChem CID: 162484945
• Molecular Formula: C34H34N8O
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.29
• IUPAC Name: N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
• SMILES: Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(-c5cn[nH]c5)n4)CC3)cc2)cn1
• InChI: InChI=1S/C34H34N8O/c1-42-22-30(21-40-42)25-11-13-27(14-12-25)32(34(43)37-17-24-5-3-2-4-6-24)26-9-7-23(8-10-26)15-31-36-18-28(16-35)33(41-31)29-19-38-39-20-29/h2-6,11-14,18-23,26,32H,7-10,15,17H2,1H3,(H,37,43)(H,38,39)
• InChIKey: IBYMZSKOEKMSIJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

The IUPAC name of N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide (CID 162484945) is N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide is Cn1cc(-c2ccc(C(C(=O)NCc3ccccc3)C3CCC(Cc4ncc(C#N)c(-c5cn[nH]c5)n4)CC3)cc2)cn1.

What is the InChIKey of N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

The InChIKey is IBYMZSKOEKMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O/c1-42-22-30(21-40-42)25-11-13-27(14-12-25)32(34(43)37-17-24-5-3-2-4-6-24)26-9-7-23(8-10-26)15-31-36-18-28(16-35)33(41-31)29-19-38-39-20-29/h2-6,11-14,18-23,26,32H,7-10,15,17H2,1H3,(H,37,43)(H,38,39).

What are the key properties of N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide?

N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide has a molecular weight of 570.70 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 162484945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).