5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate

C57H29Br2F10N13O5 — CID 159796619

About 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate

5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate (PubChem CID 159796619) has the molecular formula C57H29Br2F10N13O5 and a molecular weight of 1325.73 g/mol. Its IUPAC name is 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate
• PubChem CID: 159796619
• Molecular Formula: C57H29Br2F10N13O5
• Molecular Weight: 1325.73 g/mol
• Exact Mass: 1323.06
• IUPAC Name: 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate
• SMILES: COC(=O)c1ccc2[nH]ncc2c1F.Cn1nc(Br)c2cc(C#N)c(F)cc21.N#Cc1cc(C=O)c(F)cc1F.N#Cc1cc2cn[nH]c2cc1F.N#Cc1ccc(F)c(C=O)c1F.N#Cc1ccc2[nH]ncc2c1F.O=Cc1cc(Br)c(F)cc1F
• InChI: InChI=1S/C9H5BrFN3.C9H7FN2O2.2C8H3F2NO.2C8H4FN3.C7H3BrF2O/c1-14-8-3-7(11)5(4-12)2-6(8)9(10)13-14;1-14-9(13)5-2-3-7-6(8(5)10)4-11-12-7;9-7-2-8(10)6(4-12)1-5(7)3-11;9-7-2-1-5(3-11)8(10)6(7)4-12;9-7-2-8-6(4-11-12-8)1-5(7)3-10;9-8-5(3-10)1-2-7-6(8)4-11-12-7;8-5-1-4(3-11)6(9)2-7(5)10/h2-3H,1H3;2-4H,1H3,(H,11,12);2*1-2,4H;2*1-2,4H,(H,11,12);1-3H
• InChIKey: NJGDLNWMVBQTTG-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 300.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.73
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate?

The IUPAC name of 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate (CID 159796619) is 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate.

What is the SMILES notation for 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate?

The canonical SMILES for 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate is COC(=O)c1ccc2[nH]ncc2c1F.Cn1nc(Br)c2cc(C#N)c(F)cc21.N#Cc1cc(C=O)c(F)cc1F.N#Cc1cc2cn[nH]c2cc1F.N#Cc1ccc(F)c(C=O)c1F.N#Cc1ccc2[nH]ncc2c1F.O=Cc1cc(Br)c(F)cc1F.

What is the InChIKey of 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate?

The InChIKey is NJGDLNWMVBQTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN3.C9H7FN2O2.2C8H3F2NO.2C8H4FN3.C7H3BrF2O/c1-14-8-3-7(11)5(4-12)2-6(8)9(10)13-14;1-14-9(13)5-2-3-7-6(8(5)10)4-11-12-7;9-7-2-8(10)6(4-12)1-5(7)3-11;9-7-2-1-5(3-11)8(10)6(7)4-12;9-7-2-8-6(4-11-12-8)1-5(7)3-10;9-8-5(3-10)1-2-7-6(8)4-11-12-7;8-5-1-4(3-11)6(9)2-7(5)10/h2-3H,1H3;2-4H,1H3,(H,11,12);2*1-2,4H;2*1-2,4H,(H,11,12);1-3H.

What are the key properties of 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate?

5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate has a molecular weight of 1325.73 g/mol, XLogP of 12.82, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2,4-difluorobenzaldehyde;3-bromo-6-fluoro-1-methylindazole-5-carbonitrile;2,4-difluoro-3-formylbenzonitrile;2,4-difluoro-5-formylbenzonitrile;4-fluoro-1H-indazole-5-carbonitrile;6-fluoro-1H-indazole-5-carbonitrile;methyl 4-fluoro-1H-indazole-5-carboxylate is sourced from PubChem (CID 159796619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).