2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone

C37H38FN5O3 — CID 160983492

About 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 160983492) has the molecular formula C37H38FN5O3 and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone
• PubChem CID: 160983492
• Molecular Formula: C37H38FN5O3
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.30
• IUPAC Name: 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone
• SMILES: CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Cc5ccc(Cc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1
• InChI: InChI=1S/C37H38FN5O3/c1-41-18-20-42(21-19-41)33-11-5-28(6-12-33)36(45)29-14-16-43(17-15-29)37(46)34-13-7-30(25-40-34)35(44)23-27-4-10-32(39-24-27)22-26-2-8-31(38)9-3-26/h2-13,24-25,29H,14-23H2,1H3
• InChIKey: SZUWOKVUYKMDGQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 160983492) is 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone is CN1CCN(c2ccc(C(=O)C3CCN(C(=O)c4ccc(C(=O)Cc5ccc(Cc6ccc(F)cc6)nc5)cn4)CC3)cc2)CC1.

What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The InChIKey is SZUWOKVUYKMDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O3/c1-41-18-20-42(21-19-41)33-11-5-28(6-12-33)36(45)29-14-16-43(17-15-29)37(46)34-13-7-30(25-40-34)35(44)23-27-4-10-32(39-24-27)22-26-2-8-31(38)9-3-26/h2-13,24-25,29H,14-23H2,1H3.

What are the key properties of 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone?

2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 619.74 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-fluorophenyl)methyl]-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 160983492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).