5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

C100H80F8N14O10S2 — CID 172951523

About 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 172951523) has the molecular formula C100H80F8N14O10S2 and a molecular weight of 1853.95 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
• PubChem CID: 172951523
• Molecular Formula: C100H80F8N14O10S2
• Molecular Weight: 1853.95 g/mol
• Exact Mass: 1852.55
• IUPAC Name: 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F.Cc1ccc(-c2cc3c(Oc4ccc5c(c4)[C@H]4[C@@H](O5)[C@@H]4c4nc5ccc(C(F)(F)F)cc5[nH]4)cccc3[nH]c2=O)cc1.Cc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1.Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
• InChI: InChI=1S/C33H22F3N3O3.C25H21F3N4O3S.C24H21F2N3O3S.C18H16N4O/c1-16-5-7-17(8-6-16)20-15-21-23(39-32(20)40)3-2-4-26(21)41-19-10-12-27-22(14-19)28-29(30(28)42-27)31-37-24-11-9-18(33(34,35)36)13-25(24)38-31;1-14-2-4-15(5-3-14)16-10-18-19(12-30-25(18)29-11-16)24(33)22-20(27)6-7-21(23(22)28)31-36(34,35)32-9-8-17(26)13-32;1-3-10-33(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-6-4-14(2)5-7-15;1-22-11-16(18(20-22)12-6-8-19-9-7-12)14-2-4-15-13(10-14)3-5-17(15)21-23/h2-15,28-30H,1H3,(H,37,38)(H,39,40);2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,30);4-9,11-13,29H,3,10H2,1-2H3,(H,27,28);2,4,6-11,23H,3,5H2,1H3/b;;;21-17+/t28-,29-,30-;17-;;/m11../s1
• InChIKey: WWLCSHRKZOULGW-DBZIZTFYSA-N
• XLogP: 21.05
• TPSA: 330.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.95
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The IUPAC name of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 172951523) is 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine.

What is the SMILES notation for 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The canonical SMILES for 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F.Cc1ccc(-c2cc3c(Oc4ccc5c(c4)[C@H]4[C@@H](O5)[C@@H]4c4nc5ccc(C(F)(F)F)cc5[nH]4)cccc3[nH]c2=O)cc1.Cc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1.Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.

What is the InChIKey of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The InChIKey is WWLCSHRKZOULGW-DBZIZTFYSA-N. The full InChI is InChI=1S/C33H22F3N3O3.C25H21F3N4O3S.C24H21F2N3O3S.C18H16N4O/c1-16-5-7-17(8-6-16)20-15-21-23(39-32(20)40)3-2-4-26(21)41-19-10-12-27-22(14-19)28-29(30(28)42-27)31-37-24-11-9-18(33(34,35)36)13-25(24)38-31;1-14-2-4-15(5-3-14)16-10-18-19(12-30-25(18)29-11-16)24(33)22-20(27)6-7-21(23(22)28)31-36(34,35)32-9-8-17(26)13-32;1-3-10-33(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-6-4-14(2)5-7-15;1-22-11-16(18(20-22)12-6-8-19-9-7-12)14-2-4-15-13(10-14)3-5-17(15)21-23/h2-15,28-30H,1H3,(H,37,38)(H,39,40);2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,30);4-9,11-13,29H,3,10H2,1-2H3,(H,27,28);2,4,6-11,23H,3,5H2,1H3/b;;;21-17+/t28-,29-,30-;17-;;/m11../s1.

What are the key properties of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 1853.95 g/mol, XLogP of 21.05, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-quinolin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 172951523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).