3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide

C23H16ClF2N3O2 — CID 155779177

IUPAC3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1cc(F)nc(F)c1
InChIInChI=1S/C23H16ClF2N3O2/c1-13-16(23(30)28-12-14-9-21(25)29-22(26)10-14)3-2-4-19(13)31-20-7-8-27-18-11-15(24)5-6-17(18)20/h2-11H,12H2,1H3,(H,28,30)
InChIKeyOQPQFHCLCSQWIB-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.59
Rot. Bonds5

About 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide

3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide (PubChem CID 155779177) has the molecular formula C23H16ClF2N3O2 and a molecular weight of 439.85 g/mol. Its IUPAC name is 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide
PubChem CID155779177
Molecular FormulaC23H16ClF2N3O2
Molecular Weight439.85 g/mol
Exact Mass439.09
IUPAC Name3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1cc(F)nc(F)c1
InChIInChI=1S/C23H16ClF2N3O2/c1-13-16(23(30)28-12-14-9-21(25)29-22(26)10-14)3-2-4-19(13)31-20-7-8-27-18-11-15(24)5-6-17(18)20/h2-11H,12H2,1H3,(H,28,30)
InChIKeyOQPQFHCLCSQWIB-UHFFFAOYSA-N
XLogP5.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide?
The IUPAC name of 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide (CID 155779177) is 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide is Cc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1cc(F)nc(F)c1.
What is the InChIKey of 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide?
The InChIKey is OQPQFHCLCSQWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O2/c1-13-16(23(30)28-12-14-9-21(25)29-22(26)10-14)3-2-4-19(13)31-20-7-8-27-18-11-15(24)5-6-17(18)20/h2-11H,12H2,1H3,(H,28,30).
What are the key properties of 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide?
3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide has a molecular weight of 439.85 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloroquinolin-4-yl)oxy-N-[(2,6-difluoro-4-pyridinyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 155779177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).