4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C27H26F4N6O3 — CID 22040909

IUPAC4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESCn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc21
InChIInChI=1S/C27H26F4N6O3/c1-36-24-5-3-18(15-22(24)35-26(36)34-21-14-17(27(29,30)31)2-4-20(21)28)40-19-6-7-32-23(16-19)25(38)33-8-9-37-10-12-39-13-11-37/h2-7,14-16H,8-13H2,1H3,(H,33,38)(H,34,35)
InChIKeyGGVLILNYTUBGRD-UHFFFAOYSA-N
MW558.54 g/mol
LogP4.72
Rot. Bonds8

About 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 22040909) has the molecular formula C27H26F4N6O3 and a molecular weight of 558.54 g/mol. Its IUPAC name is 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
PubChem CID22040909
Molecular FormulaC27H26F4N6O3
Molecular Weight558.54 g/mol
Exact Mass558.20
IUPAC Name4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESCn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc21
InChIInChI=1S/C27H26F4N6O3/c1-36-24-5-3-18(15-22(24)35-26(36)34-21-14-17(27(29,30)31)2-4-20(21)28)40-19-6-7-32-23(16-19)25(38)33-8-9-37-10-12-39-13-11-37/h2-7,14-16H,8-13H2,1H3,(H,33,38)(H,34,35)
InChIKeyGGVLILNYTUBGRD-UHFFFAOYSA-N
XLogP4.72
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 21037113
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040413
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040699
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 59790212
N-methyl-4-[1-methyl-2-(2-morpholin-4-ylethylamino)benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041180
N-[3-(1-methylpiperidin-4-yl)propyl]-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 59434844
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 22040388
4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
CID 159595230
4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
CID 160789067
4-[2-(2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 22040603
1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one
CID 152815154

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 22040909) is 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is Cn1c(Nc2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(C(=O)NCCN4CCOCC4)c3)ccc21.
What is the InChIKey of 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The InChIKey is GGVLILNYTUBGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O3/c1-36-24-5-3-18(15-22(24)35-26(36)34-21-14-17(27(29,30)31)2-4-20(21)28)40-19-6-7-32-23(16-19)25(38)33-8-9-37-10-12-39-13-11-37/h2-7,14-16H,8-13H2,1H3,(H,33,38)(H,34,35).
What are the key properties of 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 558.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).