1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C85H88N28O11 — CID 160959599

IUPAC1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(C)n(C4CC4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC(C)(C)OC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C23H27N7O3.C22H23N7O2.C21H21N7O3.C19H17N7O3/c1-5-24-22(32)28-21-26-17-11-16(12-18(20(17)27-21)30-9-6-8-25-30)15-7-10-29(19(31)13-15)14-23(2,3)33-4;1-3-23-22(31)27-21-25-17-10-15(11-18(20(17)26-21)28-8-4-7-24-28)14-9-13(2)29(16-5-6-16)19(30)12-14;1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2;1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h6-13H,5,14H2,1-4H3,(H3,24,26,27,28,32);4,7-12,16H,3,5-6H2,1-2H3,(H3,23,25,26,27,31);5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30);3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29)
InChIKeySWVMUXMNZNGQOE-UHFFFAOYSA-N
MW1677.82 g/mol
LogP12.28
Rot. Bonds23

About 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 160959599) has the molecular formula C85H88N28O11 and a molecular weight of 1677.82 g/mol. Its IUPAC name is 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID160959599
Molecular FormulaC85H88N28O11
Molecular Weight1677.82 g/mol
Exact Mass1676.72
IUPAC Name1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(C)n(C4CC4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC(C)(C)OC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C23H27N7O3.C22H23N7O2.C21H21N7O3.C19H17N7O3/c1-5-24-22(32)28-21-26-17-11-16(12-18(20(17)27-21)30-9-6-8-25-30)15-7-10-29(19(31)13-15)14-23(2,3)33-4;1-3-23-22(31)27-21-25-17-10-15(11-18(20(17)26-21)28-8-4-7-24-28)14-9-13(2)29(16-5-6-16)19(30)12-14;1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2;1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h6-13H,5,14H2,1-4H3,(H3,24,26,27,28,32);4,7-12,16H,3,5-6H2,1-2H3,(H3,23,25,26,27,31);5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30);3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29)
InChIKeySWVMUXMNZNGQOE-UHFFFAOYSA-N
XLogP12.28
TPSA493.13 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.82
LogP ≤ 512.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Analyze 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 160959599) is 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cc(C(=O)O)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cc(C(=O)OCC)cn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(C)n(C4CC4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC(C)(C)OC)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is SWVMUXMNZNGQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3.C22H23N7O2.C21H21N7O3.C19H17N7O3/c1-5-24-22(32)28-21-26-17-11-16(12-18(20(17)27-21)30-9-6-8-25-30)15-7-10-29(19(31)13-15)14-23(2,3)33-4;1-3-23-22(31)27-21-25-17-10-15(11-18(20(17)26-21)28-8-4-7-24-28)14-9-13(2)29(16-5-6-16)19(30)12-14;1-3-23-21(30)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)28-12-15(11-24-28)19(29)31-4-2;1-2-21-19(29)25-18-23-14-6-12(11-4-3-5-20-8-11)7-15(16(14)24-18)26-10-13(9-22-26)17(27)28/h6-13H,5,14H2,1-4H3,(H3,24,26,27,28,32);4,7-12,16H,3,5-6H2,1-2H3,(H3,23,25,26,27,31);5-12H,3-4H2,1-2H3,(H3,23,25,26,27,30);3-10H,2H2,1H3,(H,27,28)(H3,21,23,24,25,29).
What are the key properties of 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1677.82 g/mol, XLogP of 12.28, 23 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylic acid;ethyl 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]pyrazole-4-carboxylate;1-ethyl-3-[6-[1-(2-methoxy-2-methylpropyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 160959599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).