acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C97H104BBr2Cl4F9FeN18O22S2 — CID 158839782

About acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 158839782) has the molecular formula C97H104BBr2Cl4F9FeN18O22S2 and a molecular weight of 2477.40 g/mol. Its IUPAC name is acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 158839782
• Molecular Formula: C97H104BBr2Cl4F9FeN18O22S2
• Molecular Weight: 2477.40 g/mol
• Exact Mass: 2472.34
• IUPAC Name: acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC(=O)O.CC1(C)OB(c2ccn[nH]2)OC1(C)C.C[C@]1(O)CCCN(c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])C1.C[C@]1(O)CCCN(c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])C1.C[C@]1(O)CCCNC1.C[C@]1(O)CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c(F)c([N+](=O)[O-])c1.S.S.[Fe]
• InChI: InChI=1S/C23H22ClF2N5O5.C23H20ClF2N5O3.C20H19BrClF2N3O5.C14H7BrClF3N2O4.C9H15BN2O2.C6H13NO.C2H4O2.Fe.2H2S/c1-22(33)8-2-10-30(13-22)20-17(18-7-9-27-29-18)11-14(12-19(20)31(34)35)21(32)28-15-3-5-16(6-4-15)36-23(24,25)26;1-22(33)8-6-19-29-18-11-13(10-16(17-7-9-27-30-17)20(18)31(19)12-22)21(32)28-14-2-4-15(5-3-14)34-23(24,25)26;1-19(29)7-2-8-26(11-19)17-15(21)9-12(10-16(17)27(30)31)18(28)25-13-3-5-14(6-4-13)32-20(22,23)24;15-10-5-7(6-11(12(10)17)21(23)24)13(22)20-8-1-3-9(4-2-8)25-14(16,18)19;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-6(8)3-2-4-7-5-6;1-2(3)4;;;/h3-7,9,11-12,33H,2,8,10,13H2,1H3,(H,27,29)(H,28,32);2-5,7,9-11,33H,6,8,12H2,1H3,(H,27,30)(H,28,32);3-6,9-10,29H,2,7-8,11H2,1H3,(H,25,28);1-6H,(H,20,22);5-6H,1-4H3,(H,11,12);7-8H,2-5H2,1H3;1H3,(H,3,4);;2*1H2/t2*22-;19-;;;6-;;;;/m000..0..../s1
• InChIKey: RANZTVZCDPQCHT-XSGGKXPISA-N
• XLogP: 20.49
• TPSA: 541.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2477.40
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 158839782) is acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(=O)O.CC1(C)OB(c2ccn[nH]2)OC1(C)C.C[C@]1(O)CCCN(c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])C1.C[C@]1(O)CCCN(c2c(Br)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2[N+](=O)[O-])C1.C[C@]1(O)CCCNC1.C[C@]1(O)CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n2C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c(F)c([N+](=O)[O-])c1.S.S.[Fe].

What is the InChIKey of acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is RANZTVZCDPQCHT-XSGGKXPISA-N. The full InChI is InChI=1S/C23H22ClF2N5O5.C23H20ClF2N5O3.C20H19BrClF2N3O5.C14H7BrClF3N2O4.C9H15BN2O2.C6H13NO.C2H4O2.Fe.2H2S/c1-22(33)8-2-10-30(13-22)20-17(18-7-9-27-29-18)11-14(12-19(20)31(34)35)21(32)28-15-3-5-16(6-4-15)36-23(24,25)26;1-22(33)8-6-19-29-18-11-13(10-16(17-7-9-27-30-17)20(18)31(19)12-22)21(32)28-14-2-4-15(5-3-14)34-23(24,25)26;1-19(29)7-2-8-26(11-19)17-15(21)9-12(10-16(17)27(30)31)18(28)25-13-3-5-14(6-4-13)32-20(22,23)24;15-10-5-7(6-11(12(10)17)21(23)24)13(22)20-8-1-3-9(4-2-8)25-14(16,18)19;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-6(8)3-2-4-7-5-6;1-2(3)4;;;/h3-7,9,11-12,33H,2,8,10,13H2,1H3,(H,27,29)(H,28,32);2-5,7,9-11,33H,6,8,12H2,1H3,(H,27,30)(H,28,32);3-6,9-10,29H,2,7-8,11H2,1H3,(H,25,28);1-6H,(H,20,22);5-6H,1-4H3,(H,11,12);7-8H,2-5H2,1H3;1H3,(H,3,4);;2*1H2/t2*22-;19-;;;6-;;;;/m000..0..../s1.

What are the key properties of acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 2477.40 g/mol, XLogP of 20.49, 24 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-fluoro-5-nitrobenzamide;3-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-nitrobenzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-3-nitro-5-(1H-pyrazol-5-yl)benzamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-2-methyl-9-(1H-pyrazol-5-yl)-3,4-dihydro-1H-pyrido[1,2-a]benzimidazole-7-carboxamide;iron;(3S)-3-methylpiperidin-3-ol;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 158839782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).