(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide

C30H24BBrF2N8O6S2 — CID 167663422

About (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide

(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide (PubChem CID 167663422) has the molecular formula C30H24BBrF2N8O6S2 and a molecular weight of 785.42 g/mol. Its IUPAC name is (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 167663422
• Molecular Formula: C30H24BBrF2N8O6S2
• Molecular Weight: 785.42 g/mol
• Exact Mass: 784.05
• IUPAC Name: (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1nc2cccc(Br)n2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)nn23)s1.O=Cc1ccc(B(O)O)s1
• InChI: InChI=1S/C15H11FN4O2S.C10H8BrFN4O.C5H5BO3S/c16-10-6-9(10)14(22)18-15-17-13-3-1-2-11(20(13)19-15)12-5-4-8(7-21)23-12;11-7-2-1-3-8-13-10(15-16(7)8)14-9(17)5-4-6(5)12;7-3-4-1-2-5(10-4)6(8)9/h1-5,7,9-10H,6H2,(H,18,19,22);1-3,5-6H,4H2,(H,14,15,17);1-3,8-9H/t9-,10-;5-,6-;/m00./s1
• InChIKey: SGXNVVNLXCIKHP-DNRKVTJGSA-N
• XLogP: 3.60
• TPSA: 193.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.42
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide (CID 167663422) is (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nc2cccc(Br)n2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)nn23)s1.O=Cc1ccc(B(O)O)s1.

What is the InChIKey of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

The InChIKey is SGXNVVNLXCIKHP-DNRKVTJGSA-N. The full InChI is InChI=1S/C15H11FN4O2S.C10H8BrFN4O.C5H5BO3S/c16-10-6-9(10)14(22)18-15-17-13-3-1-2-11(20(13)19-15)12-5-4-8(7-21)23-12;11-7-2-1-3-8-13-10(15-16(7)8)14-9(17)5-4-6(5)12;7-3-4-1-2-5(10-4)6(8)9/h1-5,7,9-10H,6H2,(H,18,19,22);1-3,5-6H,4H2,(H,14,15,17);1-3,8-9H/t9-,10-;5-,6-;/m00./s1.

What are the key properties of (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide?

(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide has a molecular weight of 785.42 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167663422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).