2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide

C22H28FN3O3 — CID 66844010

IUPAC2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCC=CCCCCOc1cccc(CNC(=O)c2ccc(COC)nc2N)c1F
InChIInChI=1S/C22H28FN3O3/c1-3-4-5-6-7-13-29-19-10-8-9-16(20(19)23)14-25-22(27)18-12-11-17(15-28-2)26-21(18)24/h3-4,8-12H,5-7,13-15H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyNYMOVGJTDWVKDP-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.00
Rot. Bonds11

About 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide

2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide (PubChem CID 66844010) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
PubChem CID66844010
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCC=CCCCCOc1cccc(CNC(=O)c2ccc(COC)nc2N)c1F
InChIInChI=1S/C22H28FN3O3/c1-3-4-5-6-7-13-29-19-10-8-9-16(20(19)23)14-25-22(27)18-12-11-17(15-28-2)26-21(18)24/h3-4,8-12H,5-7,13-15H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyNYMOVGJTDWVKDP-UHFFFAOYSA-N
XLogP4.00
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2-fluoro-3-hex-4-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843815
2-amino-N-[(3-but-2-enoxy-2-fluorophenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843035
2-amino-N-[(2-fluoro-3-hex-5-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176359
2-amino-N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176385
2-amino-N-[(2-fluoro-3-pent-3-enoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 66843780
2-amino-N-[[3-[(E)-but-2-enoxy]-2-fluorophenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66843405
2-amino-6-fluoro-N-[(2-fluoro-3-hex-3-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843630
2-amino-N-[(2-fluoro-3-heptoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 66844233
2-amino-6-fluoro-N-[(2-fluoro-3-propoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843381
2-amino-N-[(2-fluoro-3-hept-6-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843382
N-[(2-fluoro-3-oct-6-enoxyphenyl)methyl]quinoline-6-carboxamide
CID 68734840
2,6-diamino-N-[(2-fluoro-3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 58104467

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide (CID 66844010) is 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide is CC=CCCCCOc1cccc(CNC(=O)c2ccc(COC)nc2N)c1F.
What is the InChIKey of 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The InChIKey is NYMOVGJTDWVKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-3-4-5-6-7-13-29-19-10-8-9-16(20(19)23)14-25-22(27)18-12-11-17(15-28-2)26-21(18)24/h3-4,8-12H,5-7,13-15H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide has a molecular weight of 401.48 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-fluoro-3-hept-5-enoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66844010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).