2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H32Cl2FN5O3 — CID 146241115

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241115) has the molecular formula C29H32Cl2FN5O3 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241115
• Molecular Formula: C29H32Cl2FN5O3
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cc2F)CC1
• InChI: InChI=1S/C29H32Cl2FN5O3/c1-35-6-8-37(9-7-35)29-25(32)16-24(17-33-29)40-27-11-20(18-36-4-2-19(3-5-36)12-28(38)39)10-26(34-27)21-13-22(30)15-23(31)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,38,39)
• InChIKey: RCOZJDHVNBQPAH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241115) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cc2F)CC1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is RCOZJDHVNBQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN5O3/c1-35-6-8-37(9-7-35)29-25(32)16-24(17-33-29)40-27-11-20(18-36-4-2-19(3-5-36)12-28(38)39)10-26(34-27)21-13-22(30)15-23(31)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,38,39).

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 588.51 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[[5-fluoro-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).