6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide

C54H47F2IN10O3 — CID 158680747

About 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide

6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide (PubChem CID 158680747) has the molecular formula C54H47F2IN10O3 and a molecular weight of 1048.94 g/mol. Its IUPAC name is 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide.

Molecular Properties

• Compound Name: 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide
• PubChem CID: 158680747
• Molecular Formula: C54H47F2IN10O3
• Molecular Weight: 1048.94 g/mol
• Exact Mass: 1048.28
• IUPAC Name: 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide
• SMILES: I.N#Cc1ccccc1-c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.N#Cc1ccccc1-c1ccc(C(=O)O)c(NCCc2cccc(F)c2)n1.NCc1cccnc1
• InChI: InChI=1S/C27H22FN5O.C21H16FN3O2.C6H8N2.HI/c28-22-8-3-5-19(15-22)12-14-31-26-24(27(34)32-18-20-6-4-13-30-17-20)10-11-25(33-26)23-9-2-1-7-21(23)16-29;22-16-6-3-4-14(12-16)10-11-24-20-18(21(26)27)8-9-19(25-20)17-7-2-1-5-15(17)13-23;7-4-6-2-1-3-8-5-6;/h1-11,13,15,17H,12,14,18H2,(H,31,33)(H,32,34);1-9,12H,10-11H2,(H,24,25)(H,26,27);1-3,5H,4,7H2;1H
• InChIKey: PVWDTKFZNIUADI-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 215.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.94
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide?

The IUPAC name of 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide (CID 158680747) is 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide.

What is the SMILES notation for 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide?

The canonical SMILES for 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide is I.N#Cc1ccccc1-c1ccc(C(=O)NCc2cccnc2)c(NCCc2cccc(F)c2)n1.N#Cc1ccccc1-c1ccc(C(=O)O)c(NCCc2cccc(F)c2)n1.NCc1cccnc1.

What is the InChIKey of 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide?

The InChIKey is PVWDTKFZNIUADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O.C21H16FN3O2.C6H8N2.HI/c28-22-8-3-5-19(15-22)12-14-31-26-24(27(34)32-18-20-6-4-13-30-17-20)10-11-25(33-26)23-9-2-1-7-21(23)16-29;22-16-6-3-4-14(12-16)10-11-24-20-18(21(26)27)8-9-19(25-20)17-7-2-1-5-15(17)13-23;7-4-6-2-1-3-8-5-6;/h1-11,13,15,17H,12,14,18H2,(H,31,33)(H,32,34);1-9,12H,10-11H2,(H,24,25)(H,26,27);1-3,5H,4,7H2;1H.

What are the key properties of 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide?

6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide has a molecular weight of 1048.94 g/mol, XLogP of 10.01, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide is sourced from PubChem (CID 158680747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).