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

C24H22F2N4O5 — CID 11605467

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C24H22F2N4O5/c1-33-11-10-28-23(32)19-12-15(8-9-27-19)14-29-18-5-3-2-4-17(18)22(31)30-16-6-7-20-21(13-16)35-24(25,26)34-20/h2-9,12-13,29H,10-11,14H2,1H3,(H,28,32)(H,30,31)
InChIKeyWZERXMDVFBGCAP-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.64
Rot. Bonds9

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

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide (PubChem CID 11605467) has the molecular formula C24H22F2N4O5 and a molecular weight of 484.46 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
PubChem CID11605467
Molecular FormulaC24H22F2N4O5
Molecular Weight484.46 g/mol
Exact Mass484.16
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C24H22F2N4O5/c1-33-11-10-28-23(32)19-12-15(8-9-27-19)14-29-18-5-3-2-4-17(18)22(31)30-16-6-7-20-21(13-16)35-24(25,26)34-20/h2-9,12-13,29H,10-11,14H2,1H3,(H,28,32)(H,30,31)
InChIKeyWZERXMDVFBGCAP-UHFFFAOYSA-N
XLogP3.64
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide (CID 11605467) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide is COCCNC(=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-(2-methoxyethyl)pyridine-2-carboxamide?
The InChIKey is WZERXMDVFBGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O5/c1-33-11-10-28-23(32)19-12-15(8-9-27-19)14-29-18-5-3-2-4-17(18)22(31)30-16-6-7-20-21(13-16)35-24(25,26)34-20/h2-9,12-13,29H,10-11,14H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(2-methoxyethyl)pyridine-2-carboxamide has a molecular weight of 484.46 g/mol, XLogP of 3.64, 9 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-(2-methoxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 11605467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).