4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid

C31H32FN7O3 — CID 146242998

About 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid

4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146242998) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 146242998
• Molecular Formula: C31H32FN7O3
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.26
• IUPAC Name: 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-c4cccnn4)cc3)c2=O)CC1
• InChI: InChI=1S/C31H32FN7O3/c32-23-9-5-21(6-10-23)26-19-28(26)33-13-1-3-24-20-39(25-11-7-22(8-12-25)27-4-2-14-34-36-27)30(40)29(35-24)37-15-17-38(18-16-37)31(41)42/h2,4-12,14,20,26,28,33H,1,3,13,15-19H2,(H,41,42)/t26-,28+/m0/s1
• InChIKey: DVEGMHYDVRUFEY-XTEPFMGCSA-N
• XLogP: 3.71
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid (CID 146242998) is 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)cn(-c3ccc(-c4cccnn4)cc3)c2=O)CC1.

What is the InChIKey of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is DVEGMHYDVRUFEY-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H32FN7O3/c32-23-9-5-21(6-10-23)26-19-28(26)33-13-1-3-24-20-39(25-11-7-22(8-12-25)27-4-2-14-34-36-27)30(40)29(35-24)37-15-17-38(18-16-37)31(41)42/h2,4-12,14,20,26,28,33H,1,3,13,15-19H2,(H,41,42)/t26-,28+/m0/s1.

What are the key properties of 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid?

4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxo-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146242998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).