7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C93H102BBr3Cl4F8N16O19S7 — CID 157082190

About 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 157082190) has the molecular formula C93H102BBr3Cl4F8N16O19S7 and a molecular weight of 2516.72 g/mol. Its IUPAC name is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 157082190
• Molecular Formula: C93H102BBr3Cl4F8N16O19S7
• Molecular Weight: 2516.72 g/mol
• Exact Mass: 2510.18
• IUPAC Name: 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: C1CCOC1.CC1(C)OB(c2ccn[nH]2)OC1(C)C.CSc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1[C@@H](C)[C@H](O)CO.C[C@H]1[C@@H](CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.C[C@H]1[C@@H](CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.C[C@H]1[C@H](O)COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.S.S.S.S.S.S
• InChI: InChI=1S/C22H18ClF2N5O4.C20H19BrClF2N3O4S.2C19H15BrClF2N3O4.C9H15BN2O2.C4H8O.6H2S/c1-11-18(10-31)33-21-28-17-9-12(8-15(19(17)30(11)21)16-6-7-26-29-16)20(32)27-13-2-4-14(5-3-13)34-22(23,24)25;1-10(16(29)9-28)27-17-14(21)7-11(8-15(17)26-19(27)32-2)18(30)25-12-3-5-13(6-4-12)31-20(22,23)24;1-9-15(27)8-29-18-25-14-7-10(6-13(20)16(14)26(9)18)17(28)24-11-2-4-12(5-3-11)30-19(21,22)23;1-9-15(8-27)29-18-25-14-7-10(6-13(20)16(14)26(9)18)17(28)24-11-2-4-12(5-3-11)30-19(21,22)23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-2-4-5-3-1;;;;;;/h2-9,11,18,31H,10H2,1H3,(H,26,29)(H,27,32);3-8,10,16,28-29H,9H2,1-2H3,(H,25,30);2*2-7,9,15,27H,8H2,1H3,(H,24,28);5-6H,1-4H3,(H,11,12);1-4H2;6*1H2/t11-,18+;10-,16+;2*9-,15+;;;;;;;;/m0000......../s1
• InChIKey: ADRHKGVEHBYWNQ-PASFFDPQSA-N
• XLogP: 20.27
• TPSA: 438.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.72
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 157082190) is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is C1CCOC1.CC1(C)OB(c2ccn[nH]2)OC1(C)C.CSc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1[C@@H](C)[C@H](O)CO.C[C@H]1[C@@H](CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.C[C@H]1[C@@H](CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.C[C@H]1[C@H](O)COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c3n21.S.S.S.S.S.S.

What is the InChIKey of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is ADRHKGVEHBYWNQ-PASFFDPQSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4.C20H19BrClF2N3O4S.2C19H15BrClF2N3O4.C9H15BN2O2.C4H8O.6H2S/c1-11-18(10-31)33-21-28-17-9-12(8-15(19(17)30(11)21)16-6-7-26-29-16)20(32)27-13-2-4-14(5-3-13)34-22(23,24)25;1-10(16(29)9-28)27-17-14(21)7-11(8-15(17)26-19(27)32-2)18(30)25-12-3-5-13(6-4-12)31-20(22,23)24;1-9-15(27)8-29-18-25-14-7-10(6-13(20)16(14)26(9)18)17(28)24-11-2-4-12(5-3-11)30-19(21,22)23;1-9-15(8-27)29-18-25-14-7-10(6-13(20)16(14)26(9)18)17(28)24-11-2-4-12(5-3-11)30-19(21,22)23;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-2-4-5-3-1;;;;;;/h2-9,11,18,31H,10H2,1H3,(H,26,29)(H,27,32);3-8,10,16,28-29H,9H2,1-2H3,(H,25,30);2*2-7,9,15,27H,8H2,1H3,(H,24,28);5-6H,1-4H3,(H,11,12);1-4H2;6*1H2/t11-,18+;10-,16+;2*9-,15+;;;;;;;;/m0000......../s1.

What are the key properties of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 2516.72 g/mol, XLogP of 20.27, 24 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 157082190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).