1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

C82H79F4N25O11 — CID 159566430

IUPAC1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESCOc1cc2nc(-c3[nH]ncc3NC(=O)NCc3ccc(F)cc3)[nH]c2cc1OC.COc1cc2nc(-c3[nH]ncc3NC(=O)Nc3c(F)cccc3F)[nH]c2cc1OC.COc1cc2nc(-c3[nH]ncc3NC(=O)Nc3ccc(C)cc3)[nH]c2cc1OC.O=C(NCc1ccc(F)cc1)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C23H24FN7O2.C20H19FN6O3.C20H20N6O3.C19H16F2N6O3/c24-17-4-1-15(2-5-17)12-25-23(32)29-20-13-26-30-21(20)22-27-18-6-3-16(11-19(18)28-22)14-31-7-9-33-10-8-31;1-29-16-7-13-14(8-17(16)30-2)25-19(24-13)18-15(10-23-27-18)26-20(28)22-9-11-3-5-12(21)6-4-11;1-11-4-6-12(7-5-11)22-20(27)25-15-10-21-26-18(15)19-23-13-8-16(28-2)17(29-3)9-14(13)24-19;1-29-14-6-11-12(7-15(14)30-2)24-18(23-11)17-13(8-22-27-17)25-19(28)26-16-9(20)4-3-5-10(16)21/h1-6,11,13H,7-10,12,14H2,(H,26,30)(H,27,28)(H2,25,29,32);3-8,10H,9H2,1-2H3,(H,23,27)(H,24,25)(H2,22,26,28);4-10H,1-3H3,(H,21,26)(H,23,24)(H2,22,25,27);3-8H,1-2H3,(H,22,27)(H,23,24)(H2,25,26,28)
InChIKeyMHGHVORCPLOVDT-UHFFFAOYSA-N
MW1666.69 g/mol
LogP14.49
Rot. Bonds22

About 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 159566430) has the molecular formula C82H79F4N25O11 and a molecular weight of 1666.69 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID159566430
Molecular FormulaC82H79F4N25O11
Molecular Weight1666.69 g/mol
Exact Mass1665.63
IUPAC Name1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESCOc1cc2nc(-c3[nH]ncc3NC(=O)NCc3ccc(F)cc3)[nH]c2cc1OC.COc1cc2nc(-c3[nH]ncc3NC(=O)Nc3c(F)cccc3F)[nH]c2cc1OC.COc1cc2nc(-c3[nH]ncc3NC(=O)Nc3ccc(C)cc3)[nH]c2cc1OC.O=C(NCc1ccc(F)cc1)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C23H24FN7O2.C20H19FN6O3.C20H20N6O3.C19H16F2N6O3/c24-17-4-1-15(2-5-17)12-25-23(32)29-20-13-26-30-21(20)22-27-18-6-3-16(11-19(18)28-22)14-31-7-9-33-10-8-31;1-29-16-7-13-14(8-17(16)30-2)25-19(24-13)18-15(10-23-27-18)26-20(28)22-9-11-3-5-12(21)6-4-11;1-11-4-6-12(7-5-11)22-20(27)25-15-10-21-26-18(15)19-23-13-8-16(28-2)17(29-3)9-14(13)24-19;1-29-14-6-11-12(7-15(14)30-2)24-18(23-11)17-13(8-22-27-17)25-19(28)26-16-9(20)4-3-5-10(16)21/h1-6,11,13H,7-10,12,14H2,(H,26,30)(H,27,28)(H2,25,29,32);3-8,10H,9H2,1-2H3,(H,23,27)(H,24,25)(H2,22,26,28);4-10H,1-3H3,(H,21,26)(H,23,24)(H2,22,25,27);3-8H,1-2H3,(H,22,27)(H,23,24)(H2,25,26,28)
InChIKeyMHGHVORCPLOVDT-UHFFFAOYSA-N
XLogP14.49
TPSA461.81 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms122
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001666.69
LogP ≤ 514.49
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Analyze 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (CID 159566430) is 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is COc1cc2nc(-c3[nH]ncc3NC(=O)NCc3ccc(F)cc3)[nH]c2cc1OC.COc1cc2nc(-c3[nH]ncc3NC(=O)Nc3c(F)cccc3F)[nH]c2cc1OC.COc1cc2nc(-c3[nH]ncc3NC(=O)Nc3ccc(C)cc3)[nH]c2cc1OC.O=C(NCc1ccc(F)cc1)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is MHGHVORCPLOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2.C20H19FN6O3.C20H20N6O3.C19H16F2N6O3/c24-17-4-1-15(2-5-17)12-25-23(32)29-20-13-26-30-21(20)22-27-18-6-3-16(11-19(18)28-22)14-31-7-9-33-10-8-31;1-29-16-7-13-14(8-17(16)30-2)25-19(24-13)18-15(10-23-27-18)26-20(28)22-9-11-3-5-12(21)6-4-11;1-11-4-6-12(7-5-11)22-20(27)25-15-10-21-26-18(15)19-23-13-8-16(28-2)17(29-3)9-14(13)24-19;1-29-14-6-11-12(7-15(14)30-2)24-18(23-11)17-13(8-22-27-17)25-19(28)26-16-9(20)4-3-5-10(16)21/h1-6,11,13H,7-10,12,14H2,(H,26,30)(H,27,28)(H2,25,29,32);3-8,10H,9H2,1-2H3,(H,23,27)(H,24,25)(H2,22,26,28);4-10H,1-3H3,(H,21,26)(H,23,24)(H2,22,25,27);3-8H,1-2H3,(H,22,27)(H,23,24)(H2,25,26,28).
What are the key properties of 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 1666.69 g/mol, XLogP of 14.49, 22 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea;1-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-(4-methylphenyl)urea;1-[(4-fluorophenyl)methyl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 159566430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).