5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

C103H89F5N14O10S2 — CID 172952825

About 5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 172952825) has the molecular formula C103H89F5N14O10S2 and a molecular weight of 1842.06 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(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-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
• PubChem CID: 172952825
• Molecular Formula: C103H89F5N14O10S2
• Molecular Weight: 1842.06 g/mol
• Exact Mass: 1840.62
• IUPAC Name: 5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
• SMILES: CCCS(=O)(=O)Cc1ccc(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(C)(C)C)cc5[nH]4)ccnc3[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/C35H30N4O3.C25H21F3N4O3S.C25H22F2N2O3S.C18H16N4O/c1-18-5-7-19(8-6-18)22-17-24-28(13-14-36-32(24)39-34(22)40)41-21-10-12-27-23(16-21)29-30(31(29)42-27)33-37-25-11-9-20(35(2,3)4)15-26(25)38-33;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)14-17-8-9-21(26)22(23(17)27)24(30)20-13-29-25-19(20)11-18(12-28-25)16-6-4-15(2)5-7-16;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/h5-17,29-31H,1-4H3,(H,37,38)(H,36,39,40);2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,30);4-9,11-13H,3,10,14H2,1-2H3,(H,28,29);2,4,6-11,23H,3,5H2,1H3/b;;;21-17+/t29-,30-,31-;17-;;/m11../s1
• InChIKey: OANGBTSEHJPVSK-HPUBWSDQSA-N
• XLogP: 20.90
• TPSA: 331.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.06
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(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-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 172952825) is 5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(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-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(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-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is CCCS(=O)(=O)Cc1ccc(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(C)(C)C)cc5[nH]4)ccnc3[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-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The InChIKey is OANGBTSEHJPVSK-HPUBWSDQSA-N. The full InChI is InChI=1S/C35H30N4O3.C25H21F3N4O3S.C25H22F2N2O3S.C18H16N4O/c1-18-5-7-19(8-6-18)22-17-24-28(13-14-36-32(24)39-34(22)40)41-21-10-12-27-23(16-21)29-30(31(29)42-27)33-37-25-11-9-20(35(2,3)4)15-26(25)38-33;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)14-17-8-9-21(26)22(23(17)27)24(30)20-13-29-25-19(20)11-18(12-28-25)16-6-4-15(2)5-7-16;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/h5-17,29-31H,1-4H3,(H,37,38)(H,36,39,40);2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,30);4-9,11-13H,3,10,14H2,1-2H3,(H,28,29);2,4,6-11,23H,3,5H2,1H3/b;;;21-17+/t29-,30-,31-;17-;;/m11../s1.

What are the key properties of 5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 1842.06 g/mol, XLogP of 20.90, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,1aR,6bS)-1-(6-tert-butyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 172952825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).