2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide

C28H27N7O3 — CID 136508885

About 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide

2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 136508885) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 136508885
• Molecular Formula: C28H27N7O3
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
• SMILES: Cc1ccc(Oc2ncccc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1
• InChI: InChI=1S/C28H27N7O3/c1-18-4-7-20(8-5-18)38-28-21(3-2-10-29-28)27(36)33-24-16-30-34-25(24)26-31-22-9-6-19(15-23(22)32-26)17-35-11-13-37-14-12-35/h2-10,15-16H,11-14,17H2,1H3,(H,30,34)(H,31,32)(H,33,36)
• InChIKey: GCQQUNAHZCPSOJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 121.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?

The IUPAC name of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide (CID 136508885) is 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide is Cc1ccc(Oc2ncccc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1.

What is the InChIKey of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?

The InChIKey is GCQQUNAHZCPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18-4-7-20(8-5-18)38-28-21(3-2-10-29-28)27(36)33-24-16-30-34-25(24)26-31-22-9-6-19(15-23(22)32-26)17-35-11-13-37-14-12-35/h2-10,15-16H,11-14,17H2,1H3,(H,30,34)(H,31,32)(H,33,36).

What are the key properties of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?

2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 136508885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).