4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide

C24H22BrFN6O2 — CID 22040396

IUPAC4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Br)c(F)c2)nc2cc(Oc3ccnc(C(=O)NC4CCNC4)c3)ccc21
InChIInChI=1S/C24H22BrFN6O2/c1-32-22-5-3-16(11-20(22)31-24(32)30-14-2-4-18(25)19(26)10-14)34-17-7-9-28-21(12-17)23(33)29-15-6-8-27-13-15/h2-5,7,9-12,15,27H,6,8,13H2,1H3,(H,29,33)(H,30,31)
InChIKeyVELICIJZYKYEJO-UHFFFAOYSA-N
MW525.38 g/mol
LogP4.50
Rot. Bonds6

About 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide

4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide (PubChem CID 22040396) has the molecular formula C24H22BrFN6O2 and a molecular weight of 525.38 g/mol. Its IUPAC name is 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
PubChem CID22040396
Molecular FormulaC24H22BrFN6O2
Molecular Weight525.38 g/mol
Exact Mass524.10
IUPAC Name4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Br)c(F)c2)nc2cc(Oc3ccnc(C(=O)NC4CCNC4)c3)ccc21
InChIInChI=1S/C24H22BrFN6O2/c1-32-22-5-3-16(11-20(22)31-24(32)30-14-2-4-18(25)19(26)10-14)34-17-7-9-28-21(12-17)23(33)29-15-6-8-27-13-15/h2-5,7,9-12,15,27H,6,8,13H2,1H3,(H,29,33)(H,30,31)
InChIKeyVELICIJZYKYEJO-UHFFFAOYSA-N
XLogP4.50
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22041089
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58665180
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
CID 161269377
4-[[2-(4-bromoanilino)-1,3-benzothiazol-5-yl]oxy]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 21037089
N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 161392104
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen
CID 159034213
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-2-carboxamide
CID 22040922
tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
CID 21037368
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-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
CID 160789067
N-methyl-4-[1-methyl-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041150

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide (CID 22040396) is 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide is Cn1c(Nc2ccc(Br)c(F)c2)nc2cc(Oc3ccnc(C(=O)NC4CCNC4)c3)ccc21.
What is the InChIKey of 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide?
The InChIKey is VELICIJZYKYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6O2/c1-32-22-5-3-16(11-20(22)31-24(32)30-14-2-4-18(25)19(26)10-14)34-17-7-9-28-21(12-17)23(33)29-15-6-8-27-13-15/h2-5,7,9-12,15,27H,6,8,13H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide?
4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide has a molecular weight of 525.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 22040396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).