2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide

C27H33N7O3 — CID 121231212

About 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide

2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide (PubChem CID 121231212) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide
• PubChem CID: 121231212
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide
• SMILES: COCCn1nc(C(C)(C)C)nc1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ccncc23)c1
• InChI: InChI=1S/C27H33N7O3/c1-17(2)33-16-21(20-15-28-8-7-22(20)33)25(36)18-11-19(14-29-13-18)30-24(35)12-23-31-26(27(3,4)5)32-34(23)9-10-37-6/h7-8,11,13-17H,9-10,12H2,1-6H3,(H,30,35)
• InChIKey: CQADGGAPVUUBBT-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 116.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide (CID 121231212) is 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide is COCCn1nc(C(C)(C)C)nc1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ccncc23)c1.

What is the InChIKey of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide?

The InChIKey is CQADGGAPVUUBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-17(2)33-16-21(20-15-28-8-7-22(20)33)25(36)18-11-19(14-29-13-18)30-24(35)12-23-31-26(27(3,4)5)32-34(23)9-10-37-6/h7-8,11,13-17H,9-10,12H2,1-6H3,(H,30,35).

What are the key properties of 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide?

2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 503.61 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 121231212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).