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

C22H16ClF2N3O — CID 58542660

IUPAC7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol
SMILESCc1cc(Cl)cnc1NC(c1ccc(F)cc1F)c1ccc2cccnc2c1O
InChIInChI=1S/C22H16ClF2N3O/c1-12-9-14(23)11-27-22(12)28-20(16-7-5-15(24)10-18(16)25)17-6-4-13-3-2-8-26-19(13)21(17)29/h2-11,20,29H,1H3,(H,27,28)
InChIKeyURYHUOMDWPDFDI-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.78
Rot. Bonds4

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

7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol (PubChem CID 58542660) has the molecular formula C22H16ClF2N3O and a molecular weight of 411.84 g/mol. Its IUPAC name is 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol
PubChem CID58542660
Molecular FormulaC22H16ClF2N3O
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol
SMILESCc1cc(Cl)cnc1NC(c1ccc(F)cc1F)c1ccc2cccnc2c1O
InChIInChI=1S/C22H16ClF2N3O/c1-12-9-14(23)11-27-22(12)28-20(16-7-5-15(24)10-18(16)25)17-6-4-13-3-2-8-26-19(13)21(17)29/h2-11,20,29H,1H3,(H,27,28)
InChIKeyURYHUOMDWPDFDI-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-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol (CID 58542660) is 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol is Cc1cc(Cl)cnc1NC(c1ccc(F)cc1F)c1ccc2cccnc2c1O.
What is the InChIKey of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol?
The InChIKey is URYHUOMDWPDFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O/c1-12-9-14(23)11-27-22(12)28-20(16-7-5-15(24)10-18(16)25)17-6-4-13-3-2-8-26-19(13)21(17)29/h2-11,20,29H,1H3,(H,27,28).
What are the key properties of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol?
7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)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-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 58542660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).