4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide

C22H20BrN5O3 — CID 22040625

IUPAC4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCO)c3)ccc21
InChIInChI=1S/C22H20BrN5O3/c1-28-20-7-6-16(31-17-8-9-24-19(13-17)21(30)25-10-11-29)12-18(20)27-22(28)26-15-4-2-14(23)3-5-15/h2-9,12-13,29H,10-11H2,1H3,(H,25,30)(H,26,27)
InChIKeyDMCSEJJVWUBBBX-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.99
Rot. Bonds7

About 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide

4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 22040625) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide
PubChem CID22040625
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCO)c3)ccc21
InChIInChI=1S/C22H20BrN5O3/c1-28-20-7-6-16(31-17-8-9-24-19(13-17)21(30)25-10-11-29)12-18(20)27-22(28)26-15-4-2-14(23)3-5-15/h2-9,12-13,29H,10-11H2,1H3,(H,25,30)(H,26,27)
InChIKeyDMCSEJJVWUBBBX-UHFFFAOYSA-N
XLogP3.99
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-({2-[(4-bromophenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 10217017
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 22040598
4-{[2-({3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11489166
4-({2-[(3-bromophenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037180
4-({2-[(4-bromophenyl)(ethyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037208
4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037364
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)-N,N-dimethylpyridine-2-carboxamide
CID 22040403
4-({2-[(3-bromophenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040410
4-({2-[(4-bromophenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040647
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)-N-ethylpyridine-2-carboxamide
CID 22040760
4-({2-[(2-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040783
N-methyl-4-({2-[methyl(phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 22040802

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 22040625) is 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide is Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCO)c3)ccc21.
What is the InChIKey of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The InChIKey is DMCSEJJVWUBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-28-20-7-6-16(31-17-8-9-24-19(13-17)21(30)25-10-11-29)12-18(20)27-22(28)26-15-4-2-14(23)3-5-15/h2-9,12-13,29H,10-11H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide?
4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 482.34 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).