8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile

C24H16Cl3FN8 — CID 134212115

About 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212115) has the molecular formula C24H16Cl3FN8 and a molecular weight of 541.81 g/mol. Its IUPAC name is 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212115
• Molecular Formula: C24H16Cl3FN8
• Molecular Weight: 541.81 g/mol
• Exact Mass: 540.05
• IUPAC Name: 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1Nc1ccc(Cl)c(Cl)c1F
• InChI: InChI=1S/C24H16Cl3FN8/c25-16-3-4-18(21(28)20(16)27)34-22-13(8-29)10-31-24-15(22)6-14(7-17(24)26)33-23(19-11-32-36-35-19)12-2-1-5-30-9-12/h1-7,9-11,23,32-33,35-36H,(H,31,34)/t23-/m0/s1
• InChIKey: PRVYLWXJRUTKAA-QHCPKHFHSA-N
• XLogP: 5.95
• TPSA: 109.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.81
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile (CID 134212115) is 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1Nc1ccc(Cl)c(Cl)c1F.

What is the InChIKey of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is PRVYLWXJRUTKAA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H16Cl3FN8/c25-16-3-4-18(21(28)20(16)27)34-22-13(8-29)10-31-24-15(22)6-14(7-17(24)26)33-23(19-11-32-36-35-19)12-2-1-5-30-9-12/h1-7,9-11,23,32-33,35-36H,(H,31,34)/t23-/m0/s1.

What are the key properties of 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 541.81 g/mol, XLogP of 5.95, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).