8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile

C30H28Cl2F2N8 — CID 155330142

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile (PubChem CID 155330142) has the molecular formula C30H28Cl2F2N8 and a molecular weight of 609.51 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155330142
• Molecular Formula: C30H28Cl2F2N8
• Molecular Weight: 609.51 g/mol
• Exact Mass: 608.18
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](/C(=C/NC3CCNCC3)NN)c3ccc(F)cc3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H28Cl2F2N8/c31-24-12-21(5-6-26(24)34)40-28-18(14-35)15-39-30-23(28)11-22(13-25(30)32)41-29(17-1-3-19(33)4-2-17)27(42-36)16-38-20-7-9-37-10-8-20/h1-6,11-13,15-16,20,29,37-38,41-42H,7-10,36H2,(H,39,40)/b27-16-/t29-/m0/s1
• InChIKey: FCQZHTQTUZSHFW-VPHSIRQSSA-N
• XLogP: 6.23
• TPSA: 122.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile (CID 155330142) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](/C(=C/NC3CCNCC3)NN)c3ccc(F)cc3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile?

The InChIKey is FCQZHTQTUZSHFW-VPHSIRQSSA-N. The full InChI is InChI=1S/C30H28Cl2F2N8/c31-24-12-21(5-6-26(24)34)40-28-18(14-35)15-39-30-23(28)11-22(13-25(30)32)41-29(17-1-3-19(33)4-2-17)27(42-36)16-38-20-7-9-37-10-8-20/h1-6,11-13,15-16,20,29,37-38,41-42H,7-10,36H2,(H,39,40)/b27-16-/t29-/m0/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile has a molecular weight of 609.51 g/mol, XLogP of 6.23, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-1-(4-fluorophenyl)-2-hydrazinyl-3-(piperidin-4-ylamino)prop-2-enyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155330142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).