5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde

C44H35Cl2F3N6O3 — CID 158126233

About 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde

5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde (PubChem CID 158126233) has the molecular formula C44H35Cl2F3N6O3 and a molecular weight of 823.70 g/mol. Its IUPAC name is 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
• PubChem CID: 158126233
• Molecular Formula: C44H35Cl2F3N6O3
• Molecular Weight: 823.70 g/mol
• Exact Mass: 822.21
• IUPAC Name: 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde
• SMILES: Cc1ccc(C(Nc2ccc(Cl)cn2)c2ccc3cccnc3c2O)cc1.Nc1ccc(Cl)cn1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12
• InChI: InChI=1S/C22H18ClN3O.C9H7NO.C8H5F3O.C5H5ClN2/c1-14-4-6-16(7-5-14)20(26-19-11-9-17(23)13-25-19)18-10-8-15-3-2-12-24-21(15)22(18)27;11-8-5-1-3-7-4-2-6-10-9(7)8;9-8(10,11)7-3-1-6(5-12)2-4-7;6-4-1-2-5(7)8-3-4/h2-13,20,27H,1H3,(H,25,26);1-6,11H;1-5H;1-3H,(H2,7,8)
• InChIKey: FSFBAJUSEUNCDU-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 147.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.70
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?

The IUPAC name of 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde (CID 158126233) is 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde.

What is the SMILES notation for 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?

The canonical SMILES for 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde is Cc1ccc(C(Nc2ccc(Cl)cn2)c2ccc3cccnc3c2O)cc1.Nc1ccc(Cl)cn1.O=Cc1ccc(C(F)(F)F)cc1.Oc1cccc2cccnc12.

What is the InChIKey of 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?

The InChIKey is FSFBAJUSEUNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O.C9H7NO.C8H5F3O.C5H5ClN2/c1-14-4-6-16(7-5-14)20(26-19-11-9-17(23)13-25-19)18-10-8-15-3-2-12-24-21(15)22(18)27;11-8-5-1-3-7-4-2-6-10-9(7)8;9-8(10,11)7-3-1-6(5-12)2-4-7;6-4-1-2-5(7)8-3-4/h2-13,20,27H,1H3,(H,25,26);1-6,11H;1-5H;1-3H,(H2,7,8).

What are the key properties of 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde?

5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde has a molecular weight of 823.70 g/mol, XLogP of 11.27, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloropyridin-2-amine;7-[[(5-chloro-2-pyridinyl)amino]-(4-methylphenyl)methyl]quinolin-8-ol;quinolin-8-ol;4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 158126233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).