5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide

C28H30FN5O — CID 58235215

About 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide

5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide (PubChem CID 58235215) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 58235215
• Molecular Formula: C28H30FN5O
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.24
• IUPAC Name: 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide
• SMILES: CCN1CCC(CN(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)C1
• InChI: InChI=1S/C28H30FN5O/c1-4-34-14-12-21(18-34)17-33(3)28(35)25-15-22(7-9-26(25)29)24-11-13-31-19(2)23(24)8-5-20-6-10-27(30)32-16-20/h6-7,9-11,13,15-16,21H,4,12,14,17-18H2,1-3H3,(H2,30,32)
• InChIKey: ZVAPFNNTAMBNOY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide (CID 58235215) is 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide is CCN1CCC(CN(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)C1.

What is the InChIKey of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide?

The InChIKey is ZVAPFNNTAMBNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-4-34-14-12-21(18-34)17-33(3)28(35)25-15-22(7-9-26(25)29)24-11-13-31-19(2)23(24)8-5-20-6-10-27(30)32-16-20/h6-7,9-11,13,15-16,21H,4,12,14,17-18H2,1-3H3,(H2,30,32).

What are the key properties of 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide?

5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 58235215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).