3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol

C44H48BBrF4N8O4 — CID 159576880

About 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol

3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol (PubChem CID 159576880) has the molecular formula C44H48BBrF4N8O4 and a molecular weight of 919.63 g/mol. Its IUPAC name is 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol
• PubChem CID: 159576880
• Molecular Formula: C44H48BBrF4N8O4
• Molecular Weight: 919.63 g/mol
• Exact Mass: 918.30
• IUPAC Name: 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol
• SMILES: Nc1cncc(Br)c1C(F)F.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(CCCO)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(CCCO)c2cc1C
• InChI: InChI=1S/C19H25BN2O3.C19H18F2N4O.C6H5BrF2N2/c1-13-10-17-14(11-16(13)21-6)15(12-22(17)8-7-9-23)20-24-18(2,3)19(4,5)25-20;1-11-6-17-12(7-16(11)23-2)14(10-25(17)4-3-5-26)13-8-24-9-15(22)18(13)19(20)21;7-3-1-11-2-4(10)5(3)6(8)9/h10-12,23H,7-9H2,1-5H3;6-10,19,26H,3-5,22H2,1H3;1-2,6H,10H2
• InChIKey: MINDAQKIHWGDNR-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 155.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.63
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	4
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 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol?

The IUPAC name of 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol (CID 159576880) is 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol.

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

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

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

The InChIKey is MINDAQKIHWGDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3.C19H18F2N4O.C6H5BrF2N2/c1-13-10-17-14(11-16(13)21-6)15(12-22(17)8-7-9-23)20-24-18(2,3)19(4,5)25-20;1-11-6-17-12(7-16(11)23-2)14(10-25(17)4-3-5-26)13-8-24-9-15(22)18(13)19(20)21;7-3-1-11-2-4(10)5(3)6(8)9/h10-12,23H,7-9H2,1-5H3;6-10,19,26H,3-5,22H2,1H3;1-2,6H,10H2.

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

3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol has a molecular weight of 919.63 g/mol, XLogP of 10.01, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;5-bromo-4-(difluoromethyl)pyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]propan-1-ol is sourced from PubChem (CID 159576880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).