N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide

C19H20F3N3O3 — CID 134347916

IUPACN-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide
SMILESNCCCCC(NC(=O)c1cccnc1F)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C19H20F3N3O3/c20-13-6-3-7-14(21)17(13)28-11-16(26)15(8-1-2-9-23)25-19(27)12-5-4-10-24-18(12)22/h3-7,10,15H,1-2,8-9,11,23H2,(H,25,27)
InChIKeyMRRBYKGTCZNVSV-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.37
Rot. Bonds10

About N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide

N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide (PubChem CID 134347916) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide
PubChem CID134347916
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC NameN-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide
SMILESNCCCCC(NC(=O)c1cccnc1F)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C19H20F3N3O3/c20-13-6-3-7-14(21)17(13)28-11-16(26)15(8-1-2-9-23)25-19(27)12-5-4-10-24-18(12)22/h3-7,10,15H,1-2,8-9,11,23H2,(H,25,27)
InChIKeyMRRBYKGTCZNVSV-UHFFFAOYSA-N
XLogP2.37
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide (CID 134347916) is N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide is NCCCCC(NC(=O)c1cccnc1F)C(=O)COc1c(F)cccc1F.
What is the InChIKey of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide?
The InChIKey is MRRBYKGTCZNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-13-6-3-7-14(21)17(13)28-11-16(26)15(8-1-2-9-23)25-19(27)12-5-4-10-24-18(12)22/h3-7,10,15H,1-2,8-9,11,23H2,(H,25,27).
What are the key properties of N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide?
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 134347916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).