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

C36H48FN5O3 — CID 135216418

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid (PubChem CID 135216418) has the molecular formula C36H48FN5O3 and a molecular weight of 617.81 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid
• PubChem CID: 135216418
• Molecular Formula: C36H48FN5O3
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.37
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid
• SMILES: Cc1nc(NCCN2CCN(C)CC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C36H48FN5O3/c1-26-31(25-32(43)44)34(42-17-14-36(2,3)15-18-42)33(35(39-26)38-16-19-41-22-20-40(4)21-23-41)28-7-11-30(12-8-28)45-24-13-27-5-9-29(37)10-6-27/h5-12H,13-25H2,1-4H3,(H,38,39)(H,43,44)
• InChIKey: RTOXSPKLAUXPRJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid (CID 135216418) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid is Cc1nc(NCCN2CCN(C)CC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is RTOXSPKLAUXPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN5O3/c1-26-31(25-32(43)44)34(42-17-14-36(2,3)15-18-42)33(35(39-26)38-16-19-41-22-20-40(4)21-23-41)28-7-11-30(12-8-28)45-24-13-27-5-9-29(37)10-6-27/h5-12H,13-25H2,1-4H3,(H,38,39)(H,43,44).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid has a molecular weight of 617.81 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).