2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C29H43F2N3O4 — CID 142398823

About 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398823) has the molecular formula C29H43F2N3O4 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 142398823
• Molecular Formula: C29H43F2N3O4
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.32
• IUPAC Name: 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.COc1c(F)cc(-c2c(CN(C)C)nc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1F
• InChI: InChI=1S/C25H33F2N3O3.C4H10O/c1-15-17(13-21(31)32)23(30-9-7-25(2,3)8-10-30)22(20(28-15)14-29(4)5)16-11-18(26)24(33-6)19(27)12-16;1-4(2,3)5/h11-12H,7-10,13-14H2,1-6H3,(H,31,32);5H,1-3H3
• InChIKey: QANXSZVQKVMTTH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398823) is 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

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

The canonical SMILES for 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.COc1c(F)cc(-c2c(CN(C)C)nc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1F.

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

The InChIKey is QANXSZVQKVMTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O3.C4H10O/c1-15-17(13-21(31)32)23(30-9-7-25(2,3)8-10-30)22(20(28-15)14-29(4)5)16-11-18(26)24(33-6)19(27)12-16;1-4(2,3)5/h11-12H,7-10,13-14H2,1-6H3,(H,31,32);5H,1-3H3.

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

2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 535.68 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-difluoro-4-methoxyphenyl)-6-[(dimethylamino)methyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).