N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide

C76H88F5N11O11 — CID 159825096

About N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide

N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide (PubChem CID 159825096) has the molecular formula C76H88F5N11O11 and a molecular weight of 1426.60 g/mol. Its IUPAC name is N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide
• PubChem CID: 159825096
• Molecular Formula: C76H88F5N11O11
• Molecular Weight: 1426.60 g/mol
• Exact Mass: 1425.66
• IUPAC Name: N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide
• SMILES: CC(C)(C)NC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1.CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(=O)CC(C)(C)C)c(OC)cc12.CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC(C)(C)C)cc12
• InChI: InChI=1S/C32H33F3N6O3.C23H29FN2O4.C21H26FN3O4/c1-31(2,3)38-29(43)19-9-15-26-25(17-19)36-30(41(26)20-10-12-21(42)13-11-20)37-28-23-16-18(8-14-24(23)39-40-28)22-6-4-5-7-27(22)44-32(33,34)35;1-6-14-17(26-21(28)20(14)24)12-30-22-15-10-19(29-5)16(9-13(15)7-8-25-22)18(27)11-23(2,3)4;1-5-12-15(25-19(27)17(12)22)10-28-20-13-9-16(29-21(2,3)4)14(18(23)26)8-11(13)6-7-24-20/h4-9,14-17,20-21,42H,10-13H2,1-3H3,(H,38,43)(H2,36,37,39,40);7-10,14,17,20H,6,11-12H2,1-5H3,(H,26,28);6-9,12,15,17H,5,10H2,1-4H3,(H2,23,26)(H,25,27)/t;14-,17+,20-;12-,15+,17-/m.00/s1
• InChIKey: NMSSAPHTSMJKOV-DGYMVGHWSA-N
• XLogP: 14.08
• TPSA: 298.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1426.60
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide?

The IUPAC name of N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide (CID 159825096) is N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide.

What is the SMILES notation for N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide?

The canonical SMILES for N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide is CC(C)(C)NC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1.CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(=O)CC(C)(C)C)c(OC)cc12.CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC(C)(C)C)cc12.

What is the InChIKey of N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide?

The InChIKey is NMSSAPHTSMJKOV-DGYMVGHWSA-N. The full InChI is InChI=1S/C32H33F3N6O3.C23H29FN2O4.C21H26FN3O4/c1-31(2,3)38-29(43)19-9-15-26-25(17-19)36-30(41(26)20-10-12-21(42)13-11-20)37-28-23-16-18(8-14-24(23)39-40-28)22-6-4-5-7-27(22)44-32(33,34)35;1-6-14-17(26-21(28)20(14)24)12-30-22-15-10-19(29-5)16(9-13(15)7-8-25-22)18(27)11-23(2,3)4;1-5-12-15(25-19(27)17(12)22)10-28-20-13-9-16(29-21(2,3)4)14(18(23)26)8-11(13)6-7-24-20/h4-9,14-17,20-21,42H,10-13H2,1-3H3,(H,38,43)(H2,36,37,39,40);7-10,14,17,20H,6,11-12H2,1-5H3,(H,26,28);6-9,12,15,17H,5,10H2,1-4H3,(H2,23,26)(H,25,27)/t;14-,17+,20-;12-,15+,17-/m.00/s1.

What are the key properties of N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide?

N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide has a molecular weight of 1426.60 g/mol, XLogP of 14.08, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 159825096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).