N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

C28H28F2N4O5 — CID 162624823

About N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide

N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624823) has the molecular formula C28H28F2N4O5 and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
• PubChem CID: 162624823
• Molecular Formula: C28H28F2N4O5
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCN)c1
• InChI: InChI=1S/C28H28F2N4O5/c1-17-5-8-23(33-24(17)18-3-2-4-19(15-18)25(35)32-12-14-37-13-11-31)34-26(36)27(9-10-27)20-6-7-21-22(16-20)39-28(29,30)38-21/h2-8,15-16H,9-14,31H2,1H3,(H,32,35)(H,33,34,36)
• InChIKey: VUHZLUCQIGPXQU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 124.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624823) is N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCN)c1.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The InChIKey is VUHZLUCQIGPXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-17-5-8-23(33-24(17)18-3-2-4-19(15-18)25(35)32-12-14-37-13-11-31)34-26(36)27(9-10-27)20-6-7-21-22(16-20)39-28(29,30)38-21/h2-8,15-16H,9-14,31H2,1H3,(H,32,35)(H,33,34,36).

What are the key properties of N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 538.55 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).