4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide

C26H27F2N5O4 — CID 59848902

About 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide (PubChem CID 59848902) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
• PubChem CID: 59848902
• Molecular Formula: C26H27F2N5O4
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
• InChI: InChI=1S/C26H27F2N5O4/c1-33(2)13-5-11-30-25(35)21-14-17(10-12-29-21)16-31-20-7-4-3-6-19(20)24(34)32-18-8-9-22-23(15-18)37-26(27,28)36-22/h3-4,6-10,12,14-15,31H,5,11,13,16H2,1-2H3,(H,30,35)(H,32,34)
• InChIKey: ADUIBQACMCVTEK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.95
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 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide (CID 59848902) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide is CN(C)CCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.

What is the InChIKey of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide?

The InChIKey is ADUIBQACMCVTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-33(2)13-5-11-30-25(35)21-14-17(10-12-29-21)16-31-20-7-4-3-6-19(20)24(34)32-18-8-9-22-23(15-18)37-26(27,28)36-22/h3-4,6-10,12,14-15,31H,5,11,13,16H2,1-2H3,(H,30,35)(H,32,34).

What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide?

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 59848902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).