N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide

C23H16Cl2FN3O2 — CID 155778877

IUPACN-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1ccnc(Cl)c1F
InChIInChI=1S/C23H16Cl2FN3O2/c1-13-16(23(30)29-12-14-7-9-28-22(25)21(14)26)3-2-4-19(13)31-20-8-10-27-18-11-15(24)5-6-17(18)20/h2-11H,12H2,1H3,(H,29,30)
InChIKeyYDBAXSCOMKEZSI-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.11
Rot. Bonds5

About N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide

N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide (PubChem CID 155778877) has the molecular formula C23H16Cl2FN3O2 and a molecular weight of 456.30 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide
PubChem CID155778877
Molecular FormulaC23H16Cl2FN3O2
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC NameN-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1ccnc(Cl)c1F
InChIInChI=1S/C23H16Cl2FN3O2/c1-13-16(23(30)29-12-14-7-9-28-22(25)21(14)26)3-2-4-19(13)31-20-8-10-27-18-11-15(24)5-6-17(18)20/h2-11H,12H2,1H3,(H,29,30)
InChIKeyYDBAXSCOMKEZSI-UHFFFAOYSA-N
XLogP6.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.11
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 N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide?
The IUPAC name of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide (CID 155778877) is N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide?
The canonical SMILES for N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide is Cc1c(Oc2ccnc3cc(Cl)ccc23)cccc1C(=O)NCc1ccnc(Cl)c1F.
What is the InChIKey of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide?
The InChIKey is YDBAXSCOMKEZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O2/c1-13-16(23(30)29-12-14-7-9-28-22(25)21(14)26)3-2-4-19(13)31-20-8-10-27-18-11-15(24)5-6-17(18)20/h2-11H,12H2,1H3,(H,29,30).
What are the key properties of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide?
N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide has a molecular weight of 456.30 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-chloroquinolin-4-yl)oxy-2-methylbenzamide is sourced from PubChem (CID 155778877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).