N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide

C21H19ClF2N4O3 — CID 166957735

About N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide (PubChem CID 166957735) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide
• PubChem CID: 166957735
• Molecular Formula: C21H19ClF2N4O3
• Molecular Weight: 448.86 g/mol
• Exact Mass: 448.11
• IUPAC Name: N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide
• SMILES: O=Cc1nn(CC(=O)N(CCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
• InChI: InChI=1S/C21H19ClF2N4O3/c22-16-6-3-4-14(21(16)24)10-25-19(30)11-27(9-8-23)20(31)12-28-18-7-2-1-5-15(18)17(13-29)26-28/h1-7,13H,8-12H2,(H,25,30)
• InChIKey: KSKGZRSWUCCWMJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.86
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide?

The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide (CID 166957735) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide.

What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide?

The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide is O=Cc1nn(CC(=O)N(CCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12.

What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide?

The InChIKey is KSKGZRSWUCCWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/c22-16-6-3-4-14(21(16)24)10-25-19(30)11-27(9-8-23)20(31)12-28-18-7-2-1-5-15(18)17(13-29)26-28/h1-7,13H,8-12H2,(H,25,30).

What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide?

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide has a molecular weight of 448.86 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide is sourced from PubChem (CID 166957735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).