5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol

C46H50BBrCl2N8O4 — CID 160893654

About 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol

5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol (PubChem CID 160893654) has the molecular formula C46H50BBrCl2N8O4 and a molecular weight of 940.58 g/mol. Its IUPAC name is 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol
• PubChem CID: 160893654
• Molecular Formula: C46H50BBrCl2N8O4
• Molecular Weight: 940.58 g/mol
• Exact Mass: 938.26
• IUPAC Name: 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol
• SMILES: Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn([C@@H]3CC[C@@H](O)C3)c2cc1C
• InChI: InChI=1S/C21H27BN2O3.C20H19ClN4O.C5H4BrClN2/c1-13-9-19-16(11-18(13)23-6)17(12-24(19)14-7-8-15(25)10-14)22-26-20(2,3)21(4,5)27-22;1-11-5-19-14(7-18(11)23-2)16(15-8-24-9-17(22)20(15)21)10-25(19)12-3-4-13(26)6-12;6-3-1-9-2-4(8)5(3)7/h9,11-12,14-15,25H,7-8,10H2,1-5H3;5,7-10,12-13,26H,3-4,6,22H2,1H3;1-2H,8H2/t14-,15-;12-,13-;/m11./s1
• InChIKey: SOPBGELYJZBWOB-TXTDHDTBSA-N
• XLogP: 10.85
• TPSA: 155.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.58
LogP ≤ 5	10.85
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 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol?

The IUPAC name of 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol (CID 160893654) is 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol.

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

The canonical SMILES for 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn([C@@H]3CC[C@@H](O)C3)c2cc1C.

What is the InChIKey of 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol?

The InChIKey is SOPBGELYJZBWOB-TXTDHDTBSA-N. The full InChI is InChI=1S/C21H27BN2O3.C20H19ClN4O.C5H4BrClN2/c1-13-9-19-16(11-18(13)23-6)17(12-24(19)14-7-8-15(25)10-14)22-26-20(2,3)21(4,5)27-22;1-11-5-19-14(7-18(11)23-2)16(15-8-24-9-17(22)20(15)21)10-25(19)12-3-4-13(26)6-12;6-3-1-9-2-4(8)5(3)7/h9,11-12,14-15,25H,7-8,10H2,1-5H3;5,7-10,12-13,26H,3-4,6,22H2,1H3;1-2H,8H2/t14-,15-;12-,13-;/m11./s1.

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

5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol has a molecular weight of 940.58 g/mol, XLogP of 10.85, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-chloropyridin-3-amine;trans-(1R,3R)-3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 160893654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).