6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide

C22H19ClFN3O3 — CID 134801027

IUPAC6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(F)cc1-c1cccc(C(=O)NCCNC(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H19ClFN3O3/c1-30-19-7-6-17(24)12-18(19)14-3-2-4-15(11-14)21(28)25-9-10-26-22(29)16-5-8-20(23)27-13-16/h2-8,11-13H,9-10H2,1H3,(H,25,28)(H,26,29)
InChIKeyNEDPGEBWRYCEDY-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.71
Rot. Bonds7

About 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide

6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 134801027) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID134801027
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(F)cc1-c1cccc(C(=O)NCCNC(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H19ClFN3O3/c1-30-19-7-6-17(24)12-18(19)14-3-2-4-15(11-14)21(28)25-9-10-26-22(29)16-5-8-20(23)27-13-16/h2-8,11-13H,9-10H2,1H3,(H,25,28)(H,26,29)
InChIKeyNEDPGEBWRYCEDY-UHFFFAOYSA-N
XLogP3.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide (CID 134801027) is 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide is COc1ccc(F)cc1-c1cccc(C(=O)NCCNC(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is NEDPGEBWRYCEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-30-19-7-6-17(24)12-18(19)14-3-2-4-15(11-14)21(28)25-9-10-26-22(29)16-5-8-20(23)27-13-16/h2-8,11-13H,9-10H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide?
6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[3-(5-fluoro-2-methoxyphenyl)benzoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 134801027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).