1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C75H69F3N28O8 — CID 161131110

IUPAC1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnc(OC)nc3)cc2[nH]1
InChIInChI=1S/C20H16F2N6O3.C19H19N7O2.C18H16FN7O.C18H18N8O2/c1-2-23-19(29)27-18-25-13-8-12(9-14(17(13)26-18)28-7-3-6-24-28)11-4-5-15-16(10-11)31-20(21,22)30-15;1-3-20-19(27)25-18-23-14-9-13(12-5-6-16(28-2)21-11-12)10-15(17(14)24-18)26-8-4-7-22-26;1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26;1-3-19-17(27)25-16-23-13-7-11(12-9-20-18(28-2)21-10-12)8-14(15(13)24-16)26-6-4-5-22-26/h3-10H,2H2,1H3,(H3,23,25,26,27,29);4-11H,3H2,1-2H3,(H3,20,23,24,25,27);3-10H,2H2,1H3,(H3,21,23,24,25,27);4-10H,3H2,1-2H3,(H3,19,23,24,25,27)
InChIKeyUMEVCQIGCCSWNF-UHFFFAOYSA-N
MW1547.56 g/mol
LogP12.29
Rot. Bonds18

About 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 161131110) has the molecular formula C75H69F3N28O8 and a molecular weight of 1547.56 g/mol. Its IUPAC name is 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID161131110
Molecular FormulaC75H69F3N28O8
Molecular Weight1547.56 g/mol
Exact Mass1546.58
IUPAC Name1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnc(OC)nc3)cc2[nH]1
InChIInChI=1S/C20H16F2N6O3.C19H19N7O2.C18H16FN7O.C18H18N8O2/c1-2-23-19(29)27-18-25-13-8-12(9-14(17(13)26-18)28-7-3-6-24-28)11-4-5-15-16(10-11)31-20(21,22)30-15;1-3-20-19(27)25-18-23-14-9-13(12-5-6-16(28-2)21-11-12)10-15(17(14)24-18)26-8-4-7-22-26;1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26;1-3-19-17(27)25-16-23-13-7-11(12-9-20-18(28-2)21-10-12)8-14(15(13)24-16)26-6-4-5-22-26/h3-10H,2H2,1H3,(H3,23,25,26,27,29);4-11H,3H2,1-2H3,(H3,20,23,24,25,27);3-10H,2H2,1H3,(H3,21,23,24,25,27);4-10H,3H2,1-2H3,(H3,19,23,24,25,27)
InChIKeyUMEVCQIGCCSWNF-UHFFFAOYSA-N
XLogP12.29
TPSA439.00 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001547.56
LogP ≤ 512.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea with MolForge

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Related Compounds

1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 11258846
1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 11260071
N-[1,3-benzodioxol-5-yl-[2-[(3,5-difluorophenyl)methylamino]-9-(1H-indazol-6-yl)purin-7-ium-7-yl]methyl]-9-(1H-indazol-6-yl)-7-[[[9-(1H-indazol-6-yl)purin-2-yl]-[(3-methoxyphenyl)methyl]amino]methyl]purin-7-ium-2-amine
CID 123612219
3-[7-(1,3-benzodioxol-5-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137033584
3-[7-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137041482
3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-pyrazolo[4,3-b]pyridine
CID 137088270
3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-pyrazolo[4,3-b]pyridine
CID 139424543
(2R)-N-[[5-[6-[6-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-4-yl]-2-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-4-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2-fluorocyclohexan-1-amine
CID 139569424
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 157208681
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 157723942
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 157725300
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 158202311

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 161131110) is 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.
What is the InChIKey of 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is UMEVCQIGCCSWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O3.C19H19N7O2.C18H16FN7O.C18H18N8O2/c1-2-23-19(29)27-18-25-13-8-12(9-14(17(13)26-18)28-7-3-6-24-28)11-4-5-15-16(10-11)31-20(21,22)30-15;1-3-20-19(27)25-18-23-14-9-13(12-5-6-16(28-2)21-11-12)10-15(17(14)24-18)26-8-4-7-22-26;1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26;1-3-19-17(27)25-16-23-13-7-11(12-9-20-18(28-2)21-10-12)8-14(15(13)24-16)26-6-4-5-22-26/h3-10H,2H2,1H3,(H3,23,25,26,27,29);4-11H,3H2,1-2H3,(H3,20,23,24,25,27);3-10H,2H2,1H3,(H3,21,23,24,25,27);4-10H,3H2,1-2H3,(H3,19,23,24,25,27).
What are the key properties of 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1547.56 g/mol, XLogP of 12.29, 18 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 161131110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).