1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate

C88H80N26O9 — CID 159398204

IUPAC1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.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.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1
InChIInChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C21H18N6O3/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(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;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;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/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30)
InChIKeyLMZRUXUJTUWSFI-UHFFFAOYSA-N
MW1645.78 g/mol
LogP14.52
Rot. Bonds20

About 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate

1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (PubChem CID 159398204) has the molecular formula C88H80N26O9 and a molecular weight of 1645.78 g/mol. Its IUPAC name is 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
PubChem CID159398204
Molecular FormulaC88H80N26O9
Molecular Weight1645.78 g/mol
Exact Mass1644.66
IUPAC Name1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.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.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1
InChIInChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C21H18N6O3/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(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;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;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/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30)
InChIKeyLMZRUXUJTUWSFI-UHFFFAOYSA-N
XLogP14.52
TPSA482.10 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms123
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.78
LogP ≤ 514.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate (CID 159398204) is 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate is CCNC(=O)Nc1nc2c(-c3cc(C#N)ccn3)cc(-c3cccnc3)cc2[nH]1.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.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(CN4CCCC4=O)cc3)cc2[nH]1.
What is the InChIKey of 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
The InChIKey is LMZRUXUJTUWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2.C22H20N6O3.C21H17N7O.C21H18N6O3/c1-2-25-24(33)29-23-27-19-13-18(14-20(22(19)28-23)31-12-4-10-26-31)17-8-6-16(7-9-17)15-30-11-3-5-21(30)32;1-3-24-22(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;1-2-24-21(29)28-20-26-18-10-15(14-4-3-6-23-12-14)9-16(19(18)27-20)17-8-13(11-22)5-7-25-17;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/h4,6-10,12-14H,2-3,5,11,15H2,1H3,(H3,25,27,28,29,33);4-12H,3H2,1-2H3,(H3,24,26,27,28,30);3-10,12H,2H2,1H3,(H3,24,26,27,28,29);3-11H,2H2,1H3,(H,28,29)(H3,23,25,26,27,30).
What are the key properties of 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate?
1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate has a molecular weight of 1645.78 g/mol, XLogP of 14.52, 20 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyano-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylic acid;1-ethyl-3-[6-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;methyl 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 159398204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).