N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C24H20F2N4O3 — CID 59272523

IUPACN-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILES[H]/N=C/c1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1N
InChIInChI=1S/C24H20F2N4O3/c1-13-2-7-20(29-21(13)14-3-5-17(28)15(10-14)12-27)30-22(31)23(8-9-23)16-4-6-18-19(11-16)33-24(25,26)32-18/h2-7,10-12,27H,8-9,28H2,1H3,(H,29,30,31)/b27-12+
InChIKeyCRCJTZIOAGIOEV-KKMKTNMSSA-N
MW450.45 g/mol
LogP4.63
Rot. Bonds5

About N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59272523) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59272523
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC NameN-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILES[H]/N=C/c1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1N
InChIInChI=1S/C24H20F2N4O3/c1-13-2-7-20(29-21(13)14-3-5-17(28)15(10-14)12-27)30-22(31)23(8-9-23)16-4-6-18-19(11-16)33-24(25,26)32-18/h2-7,10-12,27H,8-9,28H2,1H3,(H,29,30,31)/b27-12+
InChIKeyCRCJTZIOAGIOEV-KKMKTNMSSA-N
XLogP4.63
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-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 N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59272523) is N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is [H]/N=C/c1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1N.
What is the InChIKey of N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is CRCJTZIOAGIOEV-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-13-2-7-20(29-21(13)14-3-5-17(28)15(10-14)12-27)30-22(31)23(8-9-23)16-4-6-18-19(11-16)33-24(25,26)32-18/h2-7,10-12,27H,8-9,28H2,1H3,(H,29,30,31)/b27-12+.
What are the key properties of N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59272523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).