4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile

C61H54BBrF3N11O4 — CID 159549977

About 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile

4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile (PubChem CID 159549977) has the molecular formula C61H54BBrF3N11O4 and a molecular weight of 1152.89 g/mol. Its IUPAC name is 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
• PubChem CID: 159549977
• Molecular Formula: C61H54BBrF3N11O4
• Molecular Weight: 1152.89 g/mol
• Exact Mass: 1151.36
• IUPAC Name: 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)nc(C#N)c2)cc1.Cc1cc(C#N)nc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
• InChI: InChI=1S/C22H20BrN3O2.C20H12F3N5.C19H22BN3O2/c1-27-20-7-3-16(4-8-20)14-26(15-17-5-9-21(28-2)10-6-17)19-11-18(13-24)25-22(23)12-19;1-12-7-15(10-24)26-16(8-12)13-5-6-14-11-25-28(17(14)9-13)19-4-2-3-18(27-19)20(21,22)23;1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20/h3-12H,14-15H2,1-2H3;2-9,11H,1H3;6-12H,1-5H3
• InChIKey: MFGLYVICJDRFCX-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 174.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.89
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile (CID 159549977) is 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)nc(C#N)c2)cc1.Cc1cc(C#N)nc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.

What is the InChIKey of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

The InChIKey is MFGLYVICJDRFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2.C20H12F3N5.C19H22BN3O2/c1-27-20-7-3-16(4-8-20)14-26(15-17-5-9-21(28-2)10-6-17)19-11-18(13-24)25-22(23)12-19;1-12-7-15(10-24)26-16(8-12)13-5-6-14-11-25-28(17(14)9-13)19-4-2-3-18(27-19)20(21,22)23;1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20/h3-12H,14-15H2,1-2H3;2-9,11H,1H3;6-12H,1-5H3.

What are the key properties of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile has a molecular weight of 1152.89 g/mol, XLogP of 12.65, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(4-methoxyphenyl)methyl]amino]-6-bromopyridine-2-carbonitrile;1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4-methyl-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 159549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).