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

C22H16ClF2N3O — CID 58543087

IUPAC7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1cc(NC(c2ccc(F)cc2Cl)c2ccc3cccnc3c2O)ncc1F
InChIInChI=1S/C22H16ClF2N3O/c1-12-9-19(27-11-18(12)25)28-21(15-7-5-14(24)10-17(15)23)16-6-4-13-3-2-8-26-20(13)22(16)29/h2-11,21,29H,1H3,(H,27,28)
InChIKeyYQUYCRQCFREHQT-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.78
Rot. Bonds4

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

7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58543087) has the molecular formula C22H16ClF2N3O and a molecular weight of 411.84 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID58543087
Molecular FormulaC22H16ClF2N3O
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1cc(NC(c2ccc(F)cc2Cl)c2ccc3cccnc3c2O)ncc1F
InChIInChI=1S/C22H16ClF2N3O/c1-12-9-19(27-11-18(12)25)28-21(15-7-5-14(24)10-17(15)23)16-6-4-13-3-2-8-26-20(13)22(16)29/h2-11,21,29H,1H3,(H,27,28)
InChIKeyYQUYCRQCFREHQT-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-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58543087) is 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is Cc1cc(NC(c2ccc(F)cc2Cl)c2ccc3cccnc3c2O)ncc1F.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is YQUYCRQCFREHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O/c1-12-9-19(27-11-18(12)25)28-21(15-7-5-14(24)10-17(15)23)16-6-4-13-3-2-8-26-20(13)22(16)29/h2-11,21,29H,1H3,(H,27,28).
What are the key properties of 7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]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-[(2-chloro-4-fluorophenyl)-[(5-fluoro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58543087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).