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

C32H29F2N5O5 — CID 59848967

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

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 59848967) has the molecular formula C32H29F2N5O5 and a molecular weight of 601.61 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
• PubChem CID: 59848967
• Molecular Formula: C32H29F2N5O5
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.21
• IUPAC Name: 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
• SMILES: O=C(NCc1ccc(N2CCOCC2)cc1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
• InChI: InChI=1S/C32H29F2N5O5/c33-32(34)43-28-10-7-23(18-29(28)44-32)38-30(40)25-3-1-2-4-26(25)36-20-22-11-12-35-27(17-22)31(41)37-19-21-5-8-24(9-6-21)39-13-15-42-16-14-39/h1-12,17-18,36H,13-16,19-20H2,(H,37,41)(H,38,40)
• InChIKey: SKEPKQGFAIGRHS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide (CID 59848967) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide.

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

The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide is O=C(NCc1ccc(N2CCOCC2)cc1)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-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide?

The InChIKey is SKEPKQGFAIGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O5/c33-32(34)43-28-10-7-23(18-29(28)44-32)38-30(40)25-3-1-2-4-26(25)36-20-22-11-12-35-27(17-22)31(41)37-19-21-5-8-24(9-6-21)39-13-15-42-16-14-39/h1-12,17-18,36H,13-16,19-20H2,(H,37,41)(H,38,40).

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

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 59848967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).