2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate

C43H38N12O6 — CID 158047053

IUPAC2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C(=O)O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C22H20N6O3.C21H18N6O3/c1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-23-21(30)27-20-25-17-10-14(13-4-3-6-22-11-13)8-15(18(17)26-20)16-9-12(19(28)29)5-7-24-16/h4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30)
InChIKeyFJAUTTBEHVORAO-UHFFFAOYSA-N
MW818.86 g/mol
LogP7.14
Rot. Bonds10

About 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate

2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (PubChem CID 158047053) has the molecular formula C43H38N12O6 and a molecular weight of 818.86 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
PubChem CID158047053
Molecular FormulaC43H38N12O6
Molecular Weight818.86 g/mol
Exact Mass818.30
IUPAC Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C(=O)O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C22H20N6O3.C21H18N6O3/c1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-23-21(30)27-20-25-17-10-14(13-4-3-6-22-11-13)8-15(18(17)26-20)16-9-12(19(28)29)5-7-24-16/h4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30)
InChIKeyFJAUTTBEHVORAO-UHFFFAOYSA-N
XLogP7.14
TPSA254.78 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500818.86
LogP ≤ 57.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
methyl 2-[2-amino-5-(3-phenylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 44528696
ethyl 3-(3-(4-(3H-imidazo[4,5-b]pyridin-7-yl)phenyl)ureido)benzoate
CID 57393589
methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
CID 57397067
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 90768963
methyl N-[6-(1-hydroxy-3-oxo-2-pyridin-3-ylisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 91021075
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91470786
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91509903
6-methyl-2-(5-phenyl-2-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 46946784
6-methyl-2-(6-phenyl-3-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 46947381
methyl 1-[5-[3-[[2-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carbonyl]amino]phenyl]-2-pyridinyl]-2-methylbenzimidazole-5-carboxylate
CID 137632770
methyl 2-methyl-1-[5-[3-[(2-methyl-3H-benzimidazole-5-carbonyl)amino]phenyl]-2-pyridinyl]benzimidazole-5-carboxylate
CID 137636725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (CID 158047053) is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate is CCNC(=O)Nc1nc2c(-c3cc(C(=O)O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C(=O)OC)ccn3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The InChIKey is FJAUTTBEHVORAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3.C21H18N6O3/c1-3-24-22(30)28-21-26-18-11-15(14-5-4-7-23-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)31-2;1-2-23-21(30)27-20-25-17-10-14(13-4-3-6-22-11-13)8-15(18(17)26-20)16-9-12(19(28)29)5-7-24-16/h4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30).
What are the key properties of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate has a molecular weight of 818.86 g/mol, XLogP of 7.14, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 158047053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).