4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride

C138H128BrCl9F6N12O25S — CID 159679046

About 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride

4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride (PubChem CID 159679046) has the molecular formula C138H128BrCl9F6N12O25S and a molecular weight of 2899.64 g/mol. Its IUPAC name is 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride
• PubChem CID: 159679046
• Molecular Formula: C138H128BrCl9F6N12O25S
• Molecular Weight: 2899.64 g/mol
• Exact Mass: 2892.51
• IUPAC Name: 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride
• SMILES: CN(C)CC(=O)O.COc1cccc(O)c1F.COc1cccc(Oc2ccc(-c3[nH]nc4c(Cl)cncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4c(Cl)cncc34)cc2)c1F.COc1cccc(Oc2ccc(C(O)c3cncc(Cl)c3Cl)cc2)c1F.COc1cccc(Oc2ccc(C(O)c3cncc(Cl)c3Cl)cc2)c1F.COc1cccc(Oc2ccc(C=O)cc2)c1F.Cc1ccc(S(=O)(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.Cl.Clc1ccncc1Cl.O=Cc1ccc(Br)cc1
• InChI: InChI=1S/C28H28ClFN4O4.2C19H14Cl2FNO3.C19H13ClFN3O2.C16H23NO5S.C14H11FO3.C7H5BrO.C7H7FO2.C5H3Cl2N.C4H9NO2.ClH/c1-28(2,3)38-27(35)33-13-12-18(16-33)34-26-20(14-31-15-21(26)29)25(32-34)17-8-10-19(11-9-17)37-23-7-5-6-22(36-4)24(23)30;2*1-25-15-3-2-4-16(18(15)22)26-12-7-5-11(6-8-12)19(24)13-9-23-10-14(20)17(13)21;1-25-15-3-2-4-16(17(15)21)26-12-7-5-11(6-8-12)18-13-9-22-10-14(20)19(13)24-23-18;1-12-5-7-14(8-6-12)23(19,20)22-13-9-10-17(11-13)15(18)21-16(2,3)4;1-17-12-3-2-4-13(14(12)15)18-11-7-5-10(9-16)6-8-11;8-7-3-1-6(5-9)2-4-7;1-10-6-4-2-3-5(9)7(6)8;6-4-1-2-8-3-5(4)7;1-5(2)3-4(6)7;/h5-11,14-15,18H,12-13,16H2,1-4H3;2*2-10,19,24H,1H3;2-10H,1H3,(H,23,24);5-8,13H,9-11H2,1-4H3;2-9H,1H3;1-5H;2-4,9H,1H3;1-3H;3H2,1-2H3,(H,6,7);1H/t18-;;;;13-;;;;;;/m1...0....../s1
• InChIKey: YFAKZSSQJFIPPX-DCCOHSGYSA-N
• XLogP: 35.31
• TPSA: 450.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2899.64
LogP ≤ 5	35.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride?

The IUPAC name of 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride (CID 159679046) is 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride.

What is the SMILES notation for 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride?

The canonical SMILES for 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride is CN(C)CC(=O)O.COc1cccc(O)c1F.COc1cccc(Oc2ccc(-c3[nH]nc4c(Cl)cncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4c(Cl)cncc34)cc2)c1F.COc1cccc(Oc2ccc(C(O)c3cncc(Cl)c3Cl)cc2)c1F.COc1cccc(Oc2ccc(C(O)c3cncc(Cl)c3Cl)cc2)c1F.COc1cccc(Oc2ccc(C=O)cc2)c1F.Cc1ccc(S(=O)(=O)O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.Cl.Clc1ccncc1Cl.O=Cc1ccc(Br)cc1.

What is the InChIKey of 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride?

The InChIKey is YFAKZSSQJFIPPX-DCCOHSGYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4.2C19H14Cl2FNO3.C19H13ClFN3O2.C16H23NO5S.C14H11FO3.C7H5BrO.C7H7FO2.C5H3Cl2N.C4H9NO2.ClH/c1-28(2,3)38-27(35)33-13-12-18(16-33)34-26-20(14-31-15-21(26)29)25(32-34)17-8-10-19(11-9-17)37-23-7-5-6-22(36-4)24(23)30;2*1-25-15-3-2-4-16(18(15)22)26-12-7-5-11(6-8-12)19(24)13-9-23-10-14(20)17(13)21;1-25-15-3-2-4-16(17(15)21)26-12-7-5-11(6-8-12)18-13-9-22-10-14(20)19(13)24-23-18;1-12-5-7-14(8-6-12)23(19,20)22-13-9-10-17(11-13)15(18)21-16(2,3)4;1-17-12-3-2-4-13(14(12)15)18-11-7-5-10(9-16)6-8-11;8-7-3-1-6(5-9)2-4-7;1-10-6-4-2-3-5(9)7(6)8;6-4-1-2-8-3-5(4)7;1-5(2)3-4(6)7;/h5-11,14-15,18H,12-13,16H2,1-4H3;2*2-10,19,24H,1H3;2-10H,1H3,(H,23,24);5-8,13H,9-11H2,1-4H3;2-9H,1H3;1-5H;2-4,9H,1H3;1-3H;3H2,1-2H3,(H,6,7);1H/t18-;;;;13-;;;;;;/m1...0....../s1.

What are the key properties of 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride?

4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride has a molecular weight of 2899.64 g/mol, XLogP of 35.31, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzaldehyde;tert-butyl (3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate;7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine;3,4-dichloropyridine;bis((4,5-dichloro-3-pyridinyl)-[4-(2-fluoro-3-methoxyphenoxy)phenyl]methanol);2-(dimethylamino)acetic acid;2-fluoro-3-methoxyphenol;4-(2-fluoro-3-methoxyphenoxy)benzaldehyde;hydrochloride is sourced from PubChem (CID 159679046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).