8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile

C28H24Cl4N8 — CID 160982300

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 160982300) has the molecular formula C28H24Cl4N8 and a molecular weight of 614.37 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 160982300
• Molecular Formula: C28H24Cl4N8
• Molecular Weight: 614.37 g/mol
• Exact Mass: 612.09
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl
• InChI: InChI=1S/C28H24Cl4N8/c1-14(2)40-13-23(38-39-40)27(19-6-7-24(31)37-28(19)32)36-18-8-20-25(35-17-5-4-15(3)21(29)9-17)16(11-33)12-34-26(20)22(30)10-18/h4-10,12-14,27,36,38-39H,1-3H3,(H,34,35)/t27-/m0/s1
• InChIKey: NYXBJXCETXLYNC-MHZLTWQESA-N
• XLogP: 7.89
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.37
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 160982300) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)C)NN4)c4ccc(Cl)nc4Cl)cc23)cc1Cl.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is NYXBJXCETXLYNC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24Cl4N8/c1-14(2)40-13-23(38-39-40)27(19-6-7-24(31)37-28(19)32)36-18-8-20-25(35-17-5-4-15(3)21(29)9-17)16(11-33)12-34-26(20)22(30)10-18/h4-10,12-14,27,36,38-39H,1-3H3,(H,34,35)/t27-/m0/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 614.37 g/mol, XLogP of 7.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-(2,6-dichloro-3-pyridinyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 160982300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).