[3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone

C59H62FN12O4+ — CID 91167620

About [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone

[3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 91167620) has the molecular formula C59H62FN12O4+ and a molecular weight of 1022.22 g/mol. Its IUPAC name is [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone
• PubChem CID: 91167620
• Molecular Formula: C59H62FN12O4+
• Molecular Weight: 1022.22 g/mol
• Exact Mass: 1021.50
• IUPAC Name: [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone
• SMILES: O=C(c1ccc(-c2cccn3c2nc(Nc2ccc(C(=O)N4CCC(F)CC4)cc2)[n+]3C2CCCN(C(=O)C3C=CC(c4cccn5nc(Nc6ccc(C(=O)N7CCCC7)cc6)nc45)=CC3)C2)cc1)N1CCCCC1
• InChI: InChI=1S/C59H61FN12O4/c60-46-28-37-68(38-29-46)56(75)45-22-26-48(27-23-45)62-59-64-53-51(41-14-16-42(17-15-41)54(73)66-30-2-1-3-31-66)11-8-36-71(53)72(59)49-9-6-34-69(39-49)57(76)43-18-12-40(13-19-43)50-10-7-35-70-52(50)63-58(65-70)61-47-24-20-44(21-25-47)55(74)67-32-4-5-33-67/h7-8,10-18,20-27,35-36,43,46,49H,1-6,9,19,28-34,37-39H2,(H,61,65,74)/p+1
• InChIKey: LGXVYNIMFGNCHC-UHFFFAOYSA-O
• XLogP: 9.08
• TPSA: 156.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.22
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone?

The IUPAC name of [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone (CID 91167620) is [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone.

What is the SMILES notation for [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone?

The canonical SMILES for [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone is O=C(c1ccc(-c2cccn3c2nc(Nc2ccc(C(=O)N4CCC(F)CC4)cc2)[n+]3C2CCCN(C(=O)C3C=CC(c4cccn5nc(Nc6ccc(C(=O)N7CCCC7)cc6)nc45)=CC3)C2)cc1)N1CCCCC1.

What is the InChIKey of [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone?

The InChIKey is LGXVYNIMFGNCHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H61FN12O4/c60-46-28-37-68(38-29-46)56(75)45-22-26-48(27-23-45)62-59-64-53-51(41-14-16-42(17-15-41)54(73)66-30-2-1-3-31-66)11-8-36-71(53)72(59)49-9-6-34-69(39-49)57(76)43-18-12-40(13-19-43)50-10-7-35-70-52(50)63-58(65-70)61-47-24-20-44(21-25-47)55(74)67-32-4-5-33-67/h7-8,10-18,20-27,35-36,43,46,49H,1-6,9,19,28-34,37-39H2,(H,61,65,74)/p+1.

What are the key properties of [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone?

[3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 1022.22 g/mol, XLogP of 9.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(4-fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 91167620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).