2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide

C28H25Cl2N9O3 — CID 170342446

About 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide (PubChem CID 170342446) has the molecular formula C28H25Cl2N9O3 and a molecular weight of 606.47 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide
• PubChem CID: 170342446
• Molecular Formula: C28H25Cl2N9O3
• Molecular Weight: 606.47 g/mol
• Exact Mass: 605.15
• IUPAC Name: 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide
• SMILES: Cn1cc2cc(NC(=O)C(CN3C=CC=CC3)N3CC(=O)N(c4cc(Cl)ccc4-n4cc(Cl)nn4)CC3=O)ccc2n1
• InChI: InChI=1S/C28H25Cl2N9O3/c1-35-13-18-11-20(6-7-21(18)33-35)31-28(42)24(14-36-9-3-2-4-10-36)38-17-26(40)37(16-27(38)41)23-12-19(29)5-8-22(23)39-15-25(30)32-34-39/h2-9,11-13,15,24H,10,14,16-17H2,1H3,(H,31,42)
• InChIKey: WRTVDWUKLYHBPZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 121.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide?

The IUPAC name of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide (CID 170342446) is 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide?

The canonical SMILES for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide is Cn1cc2cc(NC(=O)C(CN3C=CC=CC3)N3CC(=O)N(c4cc(Cl)ccc4-n4cc(Cl)nn4)CC3=O)ccc2n1.

What is the InChIKey of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide?

The InChIKey is WRTVDWUKLYHBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N9O3/c1-35-13-18-11-20(6-7-21(18)33-35)31-28(42)24(14-36-9-3-2-4-10-36)38-17-26(40)37(16-27(38)41)23-12-19(29)5-8-22(23)39-15-25(30)32-34-39/h2-9,11-13,15,24H,10,14,16-17H2,1H3,(H,31,42).

What are the key properties of 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide?

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide has a molecular weight of 606.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-N-(2-methylindazol-5-yl)-3-(2H-pyridin-1-yl)propanamide is sourced from PubChem (CID 170342446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).