tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate

C24H23FN4O3 — CID 21037368

IUPACtert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
SMILESCn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(C(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C24H23FN4O3/c1-24(2,3)32-22(30)20-14-18(11-12-26-20)31-17-9-10-21-19(13-17)28-23(29(21)4)27-16-7-5-15(25)6-8-16/h5-14H,1-4H3,(H,27,28)
InChIKeyGJCNUENCUUPGOL-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate

tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate (PubChem CID 21037368) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
PubChem CID21037368
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Nametert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
SMILESCn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(C(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C24H23FN4O3/c1-24(2,3)32-22(30)20-14-18(11-12-26-20)31-17-9-10-21-19(13-17)28-23(29(21)4)27-16-7-5-15(25)6-8-16/h5-14H,1-4H3,(H,27,28)
InChIKeyGJCNUENCUUPGOL-UHFFFAOYSA-N
XLogP5.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 21037272
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
N-methyl-4-[1-methyl-2-[4-(propan-2-ylcarbamoyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040471
2-[[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]amino]acetamide
CID 69035653
N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040422
4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91351416
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22041089
4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 161025794
N-[(2R)-2-aminopropyl]-4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
CID 21037084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate (CID 21037368) is tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate is Cn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(C(=O)OC(C)(C)C)c3)ccc21.
What is the InChIKey of tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate?
The InChIKey is GJCNUENCUUPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-24(2,3)32-22(30)20-14-18(11-12-26-20)31-17-9-10-21-19(13-17)28-23(29(21)4)27-16-7-5-15(25)6-8-16/h5-14H,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate?
tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate is sourced from PubChem (CID 21037368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).