6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C₃₁H₃₂FN₉O — CID 170182751

About 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 170182751) has the molecular formula C₃₁H₃₂FN₉O and a molecular weight of 565.66 g/mol. Its IUPAC name is 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 170182751
• Molecular Formula: C₃₁H₃₂FN₉O
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.27
• IUPAC Name: 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: C=C/C(=C\N)c1cn2ncc(C#N)c2c(-c2ccc(N3CCN(C(=O)C(CN(C)C)c4ccc(F)cc4)CC3)nc2)n1
• InChI: InChI=1S/C31H32FN9O/c1-4-21(15-33)27-20-41-30(24(16-34)18-36-41)29(37-27)23-7-10-28(35-17-23)39-11-13-40(14-12-39)31(42)26(19-38(2)3)22-5-8-25(32)9-6-22/h4-10,15,17-18,20,26H,1,11-14,19,33H2,2-3H3/b21-15+
• InChIKey: LWMFGUFZFCJPNE-RCCKNPSSSA-N
• XLogP: 3.28
• TPSA: 119.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 170182751) is 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is C=C/C(=C\N)c1cn2ncc(C#N)c2c(-c2ccc(N3CCN(C(=O)C(CN(C)C)c4ccc(F)cc4)CC3)nc2)n1.

What is the InChIKey of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is LWMFGUFZFCJPNE-RCCKNPSSSA-N. The full InChI is InChI=1S/C31H32FN9O/c1-4-21(15-33)27-20-41-30(24(16-34)18-36-41)29(37-27)23-7-10-28(35-17-23)39-11-13-40(14-12-39)31(42)26(19-38(2)3)22-5-8-25(32)9-6-22/h4-10,15,17-18,20,26H,1,11-14,19,33H2,2-3H3/b21-15+.

What are the key properties of 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 565.66 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1E)-1-aminobuta-1,3-dien-2-yl]-4-[6-[4-[3-(dimethylamino)-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 170182751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170182751 — identifiers, structure, computed properties (public domain)

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