3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide

C30H38ClFN8O3 — CID 59151117

About 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide

3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (PubChem CID 59151117) has the molecular formula C30H38ClFN8O3 and a molecular weight of 613.14 g/mol. Its IUPAC name is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide.

Molecular Properties

• Compound Name: 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
• PubChem CID: 59151117
• Molecular Formula: C30H38ClFN8O3
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.27
• IUPAC Name: 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
• SMILES: CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4cc(N5CCN(CCO)CC5)c(F)cn4)c(O)c3Cl)cc2)CC1
• InChI: InChI=1S/C30H38ClFN8O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)34-25-7-6-23(29(42)28(25)31)30(43)36-35-27-18-26(24(32)19-33-27)40-14-12-38(13-15-40)16-17-41/h2-7,18-19,34,41-42H,8-17,20H2,1H3,(H,33,35)(H,36,43)
• InChIKey: YQAQWRCGMXHGKW-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 119.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?

The IUPAC name of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (CID 59151117) is 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide.

What is the SMILES notation for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?

The canonical SMILES for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide is CN1CCN(Cc2ccc(Nc3ccc(C(=O)NNc4cc(N5CCN(CCO)CC5)c(F)cn4)c(O)c3Cl)cc2)CC1.

What is the InChIKey of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?

The InChIKey is YQAQWRCGMXHGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN8O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)34-25-7-6-23(29(42)28(25)31)30(43)36-35-27-18-26(24(32)19-33-27)40-14-12-38(13-15-40)16-17-41/h2-7,18-19,34,41-42H,8-17,20H2,1H3,(H,33,35)(H,36,43).

What are the key properties of 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?

3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide has a molecular weight of 613.14 g/mol, XLogP of 2.94, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide is sourced from PubChem (CID 59151117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).