1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide

C131H148F3N37O20 — CID 167711591

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 167711591) has the molecular formula C131H148F3N37O20 and a molecular weight of 2617.86 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 167711591
• Molecular Formula: C131H148F3N37O20
• Molecular Weight: 2617.86 g/mol
• Exact Mass: 2616.17
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1C/C=C/Cn1c(CC(=O)c2cc(C)nn2CC(F)(F)F)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCCCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21
• InChI: InChI=1S/C45H49F3N12O7.C45H53N13O6.C41H46N12O7/c1-5-59-34(18-26(3)54-59)43(64)53-44-52-32-22-30(42(50)63)40-29(19-27(4)67-40)38(32)58(44)11-7-6-10-57-37(23-35(61)33-17-25(2)55-60(33)24-45(46,47)48)51-31-20-28(41(49)62)21-36(39(31)57)66-14-8-9-56-12-15-65-16-13-56;1-6-57-34(20-26(3)52-57)42(61)50-44-49-33-25-31(41(47)60)39-30(22-28(5)64-39)37(33)55(44)17-11-12-18-56-38-32(48-45(56)51-43(62)35-21-27(4)53-58(35)7-2)23-29(40(46)59)24-36(38)63-19-13-16-54-14-9-8-10-15-54;1-7-52-30(16-22(3)48-52)38(56)46-40-45-29-21-27(37(43)55)35-26(18-24(5)60-35)33(29)50(40)12-9-10-13-51-34-28(19-25(36(42)54)20-32(34)59-15-11-14-58-6)44-41(51)47-39(57)31-17-23(4)49-53(31)8-2/h6-7,17-22H,5,8-16,23-24H2,1-4H3,(H2,49,62)(H2,50,63)(H,52,53,64);11-12,20-25H,6-10,13-19H2,1-5H3,(H2,46,59)(H2,47,60)(H,48,51,62)(H,49,50,61);9-10,16-21H,7-8,11-15H2,1-6H3,(H2,42,54)(H2,43,55)(H,44,47,57)(H,45,46,56)/b7-6+;12-11+;10-9+
• InChIKey: ZXOOCUOOIIWWTH-ZBWMBDRJSA-N
• XLogP: 15.83
• TPSA: 727.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 46
• Rotatable Bonds: 52
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.86
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide (CID 167711591) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1C/C=C/Cn1c(CC(=O)c2cc(C)nn2CC(F)(F)F)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCCCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3oc(C)cc3c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is ZXOOCUOOIIWWTH-ZBWMBDRJSA-N. The full InChI is InChI=1S/C45H49F3N12O7.C45H53N13O6.C41H46N12O7/c1-5-59-34(18-26(3)54-59)43(64)53-44-52-32-22-30(42(50)63)40-29(19-27(4)67-40)38(32)58(44)11-7-6-10-57-37(23-35(61)33-17-25(2)55-60(33)24-45(46,47)48)51-31-20-28(41(49)62)21-36(39(31)57)66-14-8-9-56-12-15-65-16-13-56;1-6-57-34(20-26(3)52-57)42(61)50-44-49-33-25-31(41(47)60)39-30(22-28(5)64-39)37(33)55(44)17-11-12-18-56-38-32(48-45(56)51-43(62)35-21-27(4)53-58(35)7-2)23-29(40(46)59)24-36(38)63-19-13-16-54-14-9-8-10-15-54;1-7-52-30(16-22(3)48-52)38(56)46-40-45-29-21-27(37(43)55)35-26(18-24(5)60-35)33(29)50(40)12-9-10-13-51-34-28(19-25(36(42)54)20-32(34)59-15-11-14-58-6)44-41(51)47-39(57)31-17-23(4)49-53(31)8-2/h6-7,17-22H,5,8-16,23-24H2,1-4H3,(H2,49,62)(H2,50,63)(H,52,53,64);11-12,20-25H,6-10,13-19H2,1-5H3,(H2,46,59)(H2,47,60)(H,48,51,62)(H,49,50,61);9-10,16-21H,7-8,11-15H2,1-6H3,(H2,42,54)(H2,43,55)(H,44,47,57)(H,45,46,56)/b7-6+;12-11+;10-9+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 2617.86 g/mol, XLogP of 15.83, 52 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-oxoethyl]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 167711591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).