7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol

C22H16ClF2N3O — CID 58542902

IUPAC7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
SMILESCc1ccc(C(Nc2ncc(Cl)cc2F)c2ccc3cccnc3c2O)cc1F
InChIInChI=1S/C22H16ClF2N3O/c1-12-4-5-14(9-17(12)24)19(28-22-18(25)10-15(23)11-27-22)16-7-6-13-3-2-8-26-20(13)21(16)29/h2-11,19,29H,1H3,(H,27,28)
InChIKeyNBXUGMIKXWAAML-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.78
Rot. Bonds4

About 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol

7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol (PubChem CID 58542902) has the molecular formula C22H16ClF2N3O and a molecular weight of 411.84 g/mol. Its IUPAC name is 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
PubChem CID58542902
Molecular FormulaC22H16ClF2N3O
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
SMILESCc1ccc(C(Nc2ncc(Cl)cc2F)c2ccc3cccnc3c2O)cc1F
InChIInChI=1S/C22H16ClF2N3O/c1-12-4-5-14(9-17(12)24)19(28-22-18(25)10-15(23)11-27-22)16-7-6-13-3-2-8-26-20(13)21(16)29/h2-11,19,29H,1H3,(H,27,28)
InChIKeyNBXUGMIKXWAAML-UHFFFAOYSA-N
XLogP5.78
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol (CID 58542902) is 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol is Cc1ccc(C(Nc2ncc(Cl)cc2F)c2ccc3cccnc3c2O)cc1F.
What is the InChIKey of 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The InChIKey is NBXUGMIKXWAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O/c1-12-4-5-14(9-17(12)24)19(28-22-18(25)10-15(23)11-27-22)16-7-6-13-3-2-8-26-20(13)21(16)29/h2-11,19,29H,1H3,(H,27,28).
What are the key properties of 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol has a molecular weight of 411.84 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chloro-3-fluoro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 58542902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).