N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide

C35H47N5O2 — CID 146514755

About N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide

N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide (PubChem CID 146514755) has the molecular formula C35H47N5O2 and a molecular weight of 569.79 g/mol. Its IUPAC name is N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
• PubChem CID: 146514755
• Molecular Formula: C35H47N5O2
• Molecular Weight: 569.79 g/mol
• Exact Mass: 569.37
• IUPAC Name: N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCCCC4)c4nccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C
• InChI: InChI=1S/C35H47N5O2/c1-25-21-28(11-12-30(25)42-5)35-17-14-34(15-18-35,16-19-35)24-39(31(41)26-9-7-6-8-10-26)32-36-20-13-29(38-32)27-22-37-40(23-27)33(2,3)4/h11-13,20-23,26H,6-10,14-19,24H2,1-5H3
• InChIKey: OINWTKZPXRMQGL-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide (CID 146514755) is N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCCCC4)c4nccc(-c5cnn(C(C)(C)C)c5)n4)(CC2)CC3)cc1C.

What is the InChIKey of N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

The InChIKey is OINWTKZPXRMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O2/c1-25-21-28(11-12-30(25)42-5)35-17-14-34(15-18-35,16-19-35)24-39(31(41)26-9-7-6-8-10-26)32-36-20-13-29(38-32)27-22-37-40(23-27)33(2,3)4/h11-13,20-23,26H,6-10,14-19,24H2,1-5H3.

What are the key properties of N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide has a molecular weight of 569.79 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 146514755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).