4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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

C55H53BBrF7N14O7S3 — CID 167690359

About 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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

4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 167690359) has the molecular formula C55H53BBrF7N14O7S3 and a molecular weight of 1342.02 g/mol. Its IUPAC name is 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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: 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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: 167690359
• Molecular Formula: C55H53BBrF7N14O7S3
• Molecular Weight: 1342.02 g/mol
• Exact Mass: 1340.25
• IUPAC Name: 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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: FC1(F)CCNCC1.O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@H]1C[C@@H]1F.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/C20H20F3N5OS.C15H11FN4O2S.C10H8BrFN4O.C5H5BO3S.C5H9F2N/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27;16-10-6-9(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;6-5(7)1-3-8-4-2-5/h1-5,13-14H,6-11H2,(H,25,26,29);1-5,7,9-10H,6H2,(H,18,19,22);1-3,5-6H,4H2,(H,14,15,17);1-3,8-9H;8H,1-4H2/t13-,14-;9-,10-;5-,6-;;/m000../s1
• InChIKey: WVNDTCWFENFUHD-NBRAQIBJSA-N
• XLogP: 8.59
• TPSA: 267.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1342.02
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 167690359) is 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 FC1(F)CCNCC1.O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)s3)n2n1)[C@H]1C[C@@H]1F.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 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 WVNDTCWFENFUHD-NBRAQIBJSA-N. The full InChI is InChI=1S/C20H20F3N5OS.C15H11FN4O2S.C10H8BrFN4O.C5H5BO3S.C5H9F2N/c21-14-10-13(14)18(29)25-19-24-17-3-1-2-15(28(17)26-19)16-5-4-12(30-16)11-27-8-6-20(22,23)7-9-27;16-10-6-9(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;6-5(7)1-3-8-4-2-5/h1-5,13-14H,6-11H2,(H,25,26,29);1-5,7,9-10H,6H2,(H,18,19,22);1-3,5-6H,4H2,(H,14,15,17);1-3,8-9H;8H,1-4H2/t13-,14-;9-,10-;5-,6-;;/m000../s1.

What are the key properties of 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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?

4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 1342.02 g/mol, XLogP of 8.59, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoropiperidine;(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)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[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 167690359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).