4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C22H17F2N5O4 — CID 22041201

IUPAC4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc4c(c2)OC(F)(F)O4)n3C)ccn1
InChIInChI=1S/C22H17F2N5O4/c1-25-20(30)16-11-14(7-8-26-16)31-13-4-5-17-15(10-13)28-21(29(17)2)27-12-3-6-18-19(9-12)33-22(23,24)32-18/h3-11H,1-2H3,(H,25,30)(H,27,28)
InChIKeyFVDLZSCMFUXYRT-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.19
Rot. Bonds5

About 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 22041201) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID22041201
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc4c(c2)OC(F)(F)O4)n3C)ccn1
InChIInChI=1S/C22H17F2N5O4/c1-25-20(30)16-11-14(7-8-26-16)31-13-4-5-17-15(10-13)28-21(29(17)2)27-12-3-6-18-19(9-12)33-22(23,24)32-18/h3-11H,1-2H3,(H,25,30)(H,27,28)
InChIKeyFVDLZSCMFUXYRT-UHFFFAOYSA-N
XLogP4.19
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 22041201) is 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc4c(c2)OC(F)(F)O4)n3C)ccn1.
What is the InChIKey of 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is FVDLZSCMFUXYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-25-20(30)16-11-14(7-8-26-16)31-13-4-5-17-15(10-13)28-21(29(17)2)27-12-3-6-18-19(9-12)33-22(23,24)32-18/h3-11H,1-2H3,(H,25,30)(H,27,28).
What are the key properties of 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 453.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 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)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22041201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).