5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C60H60BBrF4N8O4 — CID 160672076

About 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 160672076) has the molecular formula C60H60BBrF4N8O4 and a molecular weight of 1123.90 g/mol. Its IUPAC name is 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 160672076
• Molecular Formula: C60H60BBrF4N8O4
• Molecular Weight: 1123.90 g/mol
• Exact Mass: 1122.40
• IUPAC Name: 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: Nc1cncc(Br)c1C(F)F.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(OCc4ccccc4)C3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(OCc4ccccc4)C3)c2cc1C
• InChI: InChI=1S/C27H31BN2O3.C27H24F2N4O.C6H5BrF2N2/c1-18-12-25-22(15-24(18)29-6)23(28-32-26(2,3)27(4,5)33-28)16-30(25)20-13-21(14-20)31-17-19-10-8-7-9-11-19;1-16-8-25-20(11-24(16)31-2)22(21-12-32-13-23(30)26(21)27(28)29)14-33(25)18-9-19(10-18)34-15-17-6-4-3-5-7-17;7-3-1-11-2-4(10)5(3)6(8)9/h7-12,15-16,20-21H,13-14,17H2,1-5H3;3-8,11-14,18-19,27H,9-10,15,30H2,1H3;1-2,6H,10H2
• InChIKey: RNAYZXKJBKKSLY-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.90
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 160672076) is 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Nc1cncc(Br)c1C(F)F.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(OCc4ccccc4)C3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(OCc4ccccc4)C3)c2cc1C.

What is the InChIKey of 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is RNAYZXKJBKKSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BN2O3.C27H24F2N4O.C6H5BrF2N2/c1-18-12-25-22(15-24(18)29-6)23(28-32-26(2,3)27(4,5)33-28)16-30(25)20-13-21(14-20)31-17-19-10-8-7-9-11-19;1-16-8-25-20(11-24(16)31-2)22(21-12-32-13-23(30)26(21)27(28)29)14-33(25)18-9-19(10-18)34-15-17-6-4-3-5-7-17;7-3-1-11-2-4(10)5(3)6(8)9/h7-12,15-16,20-21H,13-14,17H2,1-5H3;3-8,11-14,18-19,27H,9-10,15,30H2,1H3;1-2,6H,10H2.

What are the key properties of 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 1123.90 g/mol, XLogP of 15.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 160672076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).