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

C27H26F2N4O4 — CID 162624839

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

N-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (PubChem CID 162624839) has the molecular formula C27H26F2N4O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide
• PubChem CID: 162624839
• Molecular Formula: C27H26F2N4O4
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(3-aminopropyl)-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)NCCCN)c1
• InChI: InChI=1S/C27H26F2N4O4/c1-16-6-9-22(32-23(16)17-4-2-5-18(14-17)24(34)31-13-3-12-30)33-25(35)26(10-11-26)19-7-8-20-21(15-19)37-27(28,29)36-20/h2,4-9,14-15H,3,10-13,30H2,1H3,(H,31,34)(H,32,33,35)
• InChIKey: GQIAQWMVDSTLHF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide (CID 162624839) is N-(3-aminopropyl)-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-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide?

The canonical SMILES for N-(3-aminopropyl)-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)NCCCN)c1.

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

The InChIKey is GQIAQWMVDSTLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4/c1-16-6-9-22(32-23(16)17-4-2-5-18(14-17)24(34)31-13-3-12-30)33-25(35)26(10-11-26)19-7-8-20-21(15-19)37-27(28,29)36-20/h2,4-9,14-15H,3,10-13,30H2,1H3,(H,31,34)(H,32,33,35).

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

N-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide has a molecular weight of 508.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 162624839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).