8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile

C31H29Cl2FN8O2 — CID 138709044

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile (PubChem CID 138709044) has the molecular formula C31H29Cl2FN8O2 and a molecular weight of 635.53 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile
• PubChem CID: 138709044
• Molecular Formula: C31H29Cl2FN8O2
• Molecular Weight: 635.53 g/mol
• Exact Mass: 634.18
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](/C(=C/NCC(=O)N3CCOCC3)NN)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C31H29Cl2FN8O2/c32-24-13-21(6-7-26(24)34)39-29-20(15-35)16-38-31-23(29)12-22(14-25(31)33)40-30(19-4-2-1-3-5-19)27(41-36)17-37-18-28(43)42-8-10-44-11-9-42/h1-7,12-14,16-17,30,37,40-41H,8-11,18,36H2,(H,38,39)/b27-17-/t30-/m0/s1
• InChIKey: JAXUATUJXSULTO-OGEXXFCLSA-N
• XLogP: 5.20
• TPSA: 140.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile (CID 138709044) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](/C(=C/NCC(=O)N3CCOCC3)NN)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile?

The InChIKey is JAXUATUJXSULTO-OGEXXFCLSA-N. The full InChI is InChI=1S/C31H29Cl2FN8O2/c32-24-13-21(6-7-26(24)34)39-29-20(15-35)16-38-31-23(29)12-22(14-25(31)33)40-30(19-4-2-1-3-5-19)27(41-36)17-37-18-28(43)42-8-10-44-11-9-42/h1-7,12-14,16-17,30,37,40-41H,8-11,18,36H2,(H,38,39)/b27-17-/t30-/m0/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile has a molecular weight of 635.53 g/mol, XLogP of 5.20, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(Z,1S)-2-hydrazinyl-3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-phenylprop-2-enyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 138709044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).