4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide

C27H23FN4O4 — CID 139356046

IUPAC4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)NCc2cccc(F)n2)cc1
InChIInChI=1S/C27H23FN4O4/c1-34-27-22(13-12-21(32-27)20-5-3-6-23-25(20)36-15-14-35-23)30-18-10-8-17(9-11-18)26(33)29-16-19-4-2-7-24(28)31-19/h2-13,30H,14-16H2,1H3,(H,29,33)
InChIKeyHTRKYGBVHFOLTL-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.74
Rot. Bonds7

About 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide

4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide (PubChem CID 139356046) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
PubChem CID139356046
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)NCc2cccc(F)n2)cc1
InChIInChI=1S/C27H23FN4O4/c1-34-27-22(13-12-21(32-27)20-5-3-6-23-25(20)36-15-14-35-23)30-18-10-8-17(9-11-18)26(33)29-16-19-4-2-7-24(28)31-19/h2-13,30H,14-16H2,1H3,(H,29,33)
InChIKeyHTRKYGBVHFOLTL-UHFFFAOYSA-N
XLogP4.74
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(5-(2,3-dihydrobenzo(b)(1,4)dioxine-6-carboxamido)-2-fluorophenyl)-2-((4-ethylpiperazin-1-yl)methyl)quinoline-6-carboxamide
CID 117996795
RAS inhibitor Abd-7
CID 134812710
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-2-[2-(propanoylamino)ethoxy]quinoline-6-carboxamide
CID 117996322
US9701664, Example 55
CID 117996572
US9701664, Example 54
CID 117996793
N-(sec-butyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
CID 5071619
N-(2,2-dimethoxyethyl)-2,3-bis(3,4-dimethoxyphenyl)quinoxaline-6-carboxamide
CID 5071625
N-[(2,3-dimethoxyphenyl)methyl]-2,3-diphenylquinoxaline-6-carboxamide
CID 16033508
2,3-bis(3,4-dimethoxyphenyl)-N-(3-ethoxypropyl)quinoxaline-6-carboxamide
CID 22588013
N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 155528699
US9701664, Example 174
CID 117996247
US9701664, Example 217
CID 117996273

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide (CID 139356046) is 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(C(=O)NCc2cccc(F)n2)cc1.
What is the InChIKey of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
The InChIKey is HTRKYGBVHFOLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-34-27-22(13-12-21(32-27)20-5-3-6-23-25(20)36-15-14-35-23)30-18-10-8-17(9-11-18)26(33)29-16-19-4-2-7-24(28)31-19/h2-13,30H,14-16H2,1H3,(H,29,33).
What are the key properties of 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide?
4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide has a molecular weight of 486.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]-N-[(6-fluoro-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 139356046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).