2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C28H33F2N5O2 — CID 135216438

About 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216438) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 135216438
• Molecular Formula: C28H33F2N5O2
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(N)c(-c2cnc(NCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C28H33F2N5O2/c1-17-21(15-23(36)37)25(35-12-9-28(2,3)10-13-35)24(26(31)34-17)19-14-22(30)27(33-16-19)32-11-8-18-4-6-20(29)7-5-18/h4-7,14,16H,8-13,15H2,1-3H3,(H2,31,34)(H,32,33)(H,36,37)
• InChIKey: DRHYHMFLVJJUMD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 135216438) is 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is Cc1nc(N)c(-c2cnc(NCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

The InChIKey is DRHYHMFLVJJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c1-17-21(15-23(36)37)25(35-12-9-28(2,3)10-13-35)24(26(31)34-17)19-14-22(30)27(33-16-19)32-11-8-18-4-6-20(29)7-5-18/h4-7,14,16H,8-13,15H2,1-3H3,(H2,31,34)(H,32,33)(H,36,37).

What are the key properties of 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?

2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 509.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).