2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C31H39FN6O3 — CID 91553369

About 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 91553369) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 91553369
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• SMILES: CC1CCN(c2ccc(C(=O)N(Cc3cccnc3)C(=O)NOC(C)(C)C)c(NCCc3cccc(F)c3)n2)CC1
• InChI: InChI=1S/C31H39FN6O3/c1-22-13-17-37(18-14-22)27-11-10-26(28(35-27)34-16-12-23-7-5-9-25(32)19-23)29(39)38(21-24-8-6-15-33-20-24)30(40)36-41-31(2,3)4/h5-11,15,19-20,22H,12-14,16-18,21H2,1-4H3,(H,34,35)(H,36,40)
• InChIKey: VGWVTKHTWQPJGT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 91553369) is 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is CC1CCN(c2ccc(C(=O)N(Cc3cccnc3)C(=O)NOC(C)(C)C)c(NCCc3cccc(F)c3)n2)CC1.

What is the InChIKey of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The InChIKey is VGWVTKHTWQPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-22-13-17-37(18-14-22)27-11-10-26(28(35-27)34-16-12-23-7-5-9-25(32)19-23)29(39)38(21-24-8-6-15-33-20-24)30(40)36-41-31(2,3)4/h5-11,15,19-20,22H,12-14,16-18,21H2,1-4H3,(H,34,35)(H,36,40).

What are the key properties of 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluorophenyl)ethylamino]-6-(4-methylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 91553369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).