4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane

C28H32ClN7O — CID 164920613

About 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane

4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane (PubChem CID 164920613) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane
• PubChem CID: 164920613
• Molecular Formula: C28H32ClN7O
• Molecular Weight: 518.07 g/mol
• Exact Mass: 517.24
• IUPAC Name: 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane
• SMILES: CC.CC(=N\C1CCN(C#N)CC1)/C(=C\N)c1cc(OC(C)c2ccccc2C#N)c2c(Cl)cnn2c1
• InChI: InChI=1S/C26H26ClN7O.C2H6/c1-17(32-21-7-9-33(16-30)10-8-21)23(13-29)20-11-25(26-24(27)14-31-34(26)15-20)35-18(2)22-6-4-3-5-19(22)12-28;1-2/h3-6,11,13-15,18,21H,7-10,29H2,1-2H3;1-2H3/b23-13+,32-17+
• InChIKey: QIURHSJSNBHPLO-ZGAFDREUSA-N
• XLogP: 5.73
• TPSA: 115.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.07
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane?

The IUPAC name of 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane (CID 164920613) is 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane.

What is the SMILES notation for 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane?

The canonical SMILES for 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane is CC.CC(=N\C1CCN(C#N)CC1)/C(=C\N)c1cc(OC(C)c2ccccc2C#N)c2c(Cl)cnn2c1.

What is the InChIKey of 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane?

The InChIKey is QIURHSJSNBHPLO-ZGAFDREUSA-N. The full InChI is InChI=1S/C26H26ClN7O.C2H6/c1-17(32-21-7-9-33(16-30)10-8-21)23(13-29)20-11-25(26-24(27)14-31-34(26)15-20)35-18(2)22-6-4-3-5-19(22)12-28;1-2/h3-6,11,13-15,18,21H,7-10,29H2,1-2H3;1-2H3/b23-13+,32-17+;.

What are the key properties of 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane?

4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane has a molecular weight of 518.07 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane is sourced from PubChem (CID 164920613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).