2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C33H44FN3O5 — CID 142398995

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398995) has the molecular formula C33H44FN3O5 and a molecular weight of 581.73 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 142398995
• Molecular Formula: C33H44FN3O5
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.COc1nc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1
• InChI: InChI=1S/C29H34FN3O4.C4H10O/c1-19-22(17-26(34)35)27(33-14-12-29(2,3)13-15-33)23(18-31-19)24-9-10-25(28(32-24)36-4)37-16-11-20-5-7-21(30)8-6-20;1-4(2,3)5/h5-10,18H,11-17H2,1-4H3,(H,34,35);5H,1-3H3
• InChIKey: XMQGXWNFTNMQPH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	6.25
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-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398995) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.COc1nc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The InChIKey is XMQGXWNFTNMQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4.C4H10O/c1-19-22(17-26(34)35)27(33-14-12-29(2,3)13-15-33)23(18-31-19)24-9-10-25(28(32-24)36-4)37-16-11-20-5-7-21(30)8-6-20;1-4(2,3)5/h5-10,18H,11-17H2,1-4H3,(H,34,35);5H,1-3H3.

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 581.73 g/mol, XLogP of 6.25, 9 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-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).