3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride

C19H26Cl4FN5O2 — CID 173048701

About 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride

3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride (PubChem CID 173048701) has the molecular formula C19H26Cl4FN5O2 and a molecular weight of 517.26 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride.

Molecular Properties

• Compound Name: 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
• PubChem CID: 173048701
• Molecular Formula: C19H26Cl4FN5O2
• Molecular Weight: 517.26 g/mol
• Exact Mass: 515.08
• IUPAC Name: 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCN(CCc3cccc(F)c3)C2)cn1)NO
• InChI: InChI=1S/C19H22FN5O2.4ClH/c20-15-3-1-2-14(10-15)6-8-25-9-7-17(13-25)23-18-12-21-16(11-22-18)4-5-19(26)24-27;;;;/h1-5,10-12,17,27H,6-9,13H2,(H,22,23)(H,24,26);4*1H/t17-;;;;/m1..../s1
• InChIKey: MKUWSVVKCOHQLW-GIZSFIMASA-N
• XLogP: 3.55
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.26
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride?

The IUPAC name of 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride (CID 173048701) is 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride.

What is the SMILES notation for 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride?

The canonical SMILES for 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride is Cl.Cl.Cl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCN(CCc3cccc(F)c3)C2)cn1)NO.

What is the InChIKey of 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride?

The InChIKey is MKUWSVVKCOHQLW-GIZSFIMASA-N. The full InChI is InChI=1S/C19H22FN5O2.4ClH/c20-15-3-1-2-14(10-15)6-8-25-9-7-17(13-25)23-18-12-21-16(11-22-18)4-5-19(26)24-27;;;;/h1-5,10-12,17,27H,6-9,13H2,(H,22,23)(H,24,26);4*1H/t17-;;;;/m1..../s1.

What are the key properties of 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride?

3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride has a molecular weight of 517.26 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride is sourced from PubChem (CID 173048701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).