4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H29FN8 — CID 138601343

About 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 138601343) has the molecular formula C29H29FN8 and a molecular weight of 508.61 g/mol. Its IUPAC name is 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 138601343
• Molecular Formula: C29H29FN8
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.25
• IUPAC Name: 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C=N/C(=C\C=C(/C)c1cc(-c2cnn(C)c2)cn2ncc(C#N)c12)N1CCN(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H29FN8/c1-21(27-14-23(25-17-33-35(3)19-25)20-38-29(27)24(15-31)16-34-38)4-9-28(32-2)37-12-10-36(11-13-37)18-22-5-7-26(30)8-6-22/h4-9,14,16-17,19-20H,2,10-13,18H2,1,3H3/b21-4+,28-9+
• InChIKey: RJPXFVWWLWMSQO-NZKKLCBGSA-N
• XLogP: 4.51
• TPSA: 77.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 138601343) is 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is C=N/C(=C\C=C(/C)c1cc(-c2cnn(C)c2)cn2ncc(C#N)c12)N1CCN(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is RJPXFVWWLWMSQO-NZKKLCBGSA-N. The full InChI is InChI=1S/C29H29FN8/c1-21(27-14-23(25-17-33-35(3)19-25)20-38-29(27)24(15-31)16-34-38)4-9-28(32-2)37-12-10-36(11-13-37)18-22-5-7-26(30)8-6-22/h4-9,14,16-17,19-20H,2,10-13,18H2,1,3H3/b21-4+,28-9+.

What are the key properties of 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 508.61 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4Z)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 138601343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).