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

C30H34Cl2FN5O2 — CID 153361823

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

3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol (PubChem CID 153361823) has the molecular formula C30H34Cl2FN5O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol
• PubChem CID: 153361823
• Molecular Formula: C30H34Cl2FN5O2
• Molecular Weight: 586.54 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol
• SMILES: C=C(O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCN(C)CC4)nc3)c2F)CC1
• InChI: InChI=1S/C30H34Cl2FN5O2/c1-20(39)13-21-5-7-37(8-6-21)19-23-16-27(22-14-24(31)17-25(32)15-22)35-30(29(23)33)40-26-3-4-28(34-18-26)38-11-9-36(2)10-12-38/h3-4,14-18,21,39H,1,5-13,19H2,2H3
• InChIKey: YDIBVUNPQPIULF-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 64.96 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	586.54
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol (CID 153361823) is 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol.

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

The canonical SMILES for 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol is C=C(O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCN(C)CC4)nc3)c2F)CC1.

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

The InChIKey is YDIBVUNPQPIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O2/c1-20(39)13-21-5-7-37(8-6-21)19-23-16-27(22-14-24(31)17-25(32)15-22)35-30(29(23)33)40-26-3-4-28(34-18-26)38-11-9-36(2)10-12-38/h3-4,14-18,21,39H,1,5-13,19H2,2H3.

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

3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol has a molecular weight of 586.54 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]prop-1-en-2-ol is sourced from PubChem (CID 153361823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).