4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C27H23FN6O3 — CID 70921729

IUPAC4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(-c4ccncc4F)ccc2OC)n3C)ccn1
InChIInChI=1S/C27H23FN6O3/c1-29-26(35)23-14-18(8-11-31-23)37-17-5-6-24-21(13-17)32-27(34(24)2)33-22-12-16(4-7-25(22)36-3)19-9-10-30-15-20(19)28/h4-15H,1-3H3,(H,29,35)(H,32,33)
InChIKeyUWQJFGFYATYYDS-UHFFFAOYSA-N
MW498.52 g/mol
LogP5.07
Rot. Bonds7

About 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 70921729) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID70921729
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(-c4ccncc4F)ccc2OC)n3C)ccn1
InChIInChI=1S/C27H23FN6O3/c1-29-26(35)23-14-18(8-11-31-23)37-17-5-6-24-21(13-17)32-27(34(24)2)33-22-12-16(4-7-25(22)36-3)19-9-10-30-15-20(19)28/h4-15H,1-3H3,(H,29,35)(H,32,33)
InChIKeyUWQJFGFYATYYDS-UHFFFAOYSA-N
XLogP5.07
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[3-(3-chloro-4-pyridinyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041059
4-[2-(5-bromo-3-fluoro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;4-[2-(3-fluoro-2-methoxy-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;pyridin-4-ylboronic acid
CID 158714703
4-[2-(5-chloro-2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 22041162
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[2-(2,4-dibromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041058
4-[2-(2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 22040603
4-[2-(4-cyano-2-hydroxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 71010320
4-[2-(2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 22040948
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
4-[2-[3-(furan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040449
N-methyl-4-[1-methyl-2-[4-(propan-2-ylcarbamoyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040471

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 70921729) is 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cc(-c4ccncc4F)ccc2OC)n3C)ccn1.
What is the InChIKey of 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is UWQJFGFYATYYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-29-26(35)23-14-18(8-11-31-23)37-17-5-6-24-21(13-17)32-27(34(24)2)33-22-12-16(4-7-25(22)36-3)19-9-10-30-15-20(19)28/h4-15H,1-3H3,(H,29,35)(H,32,33).
What are the key properties of 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3-fluoro-4-pyridinyl)-2-methoxyanilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 70921729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).