2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane

C25H36FN3O2 — CID 143305171

IUPAC2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane
SMILESC=C.CC.CCCCC.Cc1ccc2cc(CNC(=O)c3ccc(F)nc3N)oc2c1
InChIInChI=1S/C16H14FN3O2.C5H12.C2H6.C2H4/c1-9-2-3-10-7-11(22-13(10)6-9)8-19-16(21)12-4-5-14(17)20-15(12)18;1-3-5-4-2;2*1-2/h2-7H,8H2,1H3,(H2,18,20)(H,19,21);3-5H2,1-2H3;1-2H3;1-2H2
InChIKeyLEUGIKGOYHBRMM-UHFFFAOYSA-N
MW429.58 g/mol
LogP6.81
Rot. Bonds5

About 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane

2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane (PubChem CID 143305171) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane
PubChem CID143305171
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC Name2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane
SMILESC=C.CC.CCCCC.Cc1ccc2cc(CNC(=O)c3ccc(F)nc3N)oc2c1
InChIInChI=1S/C16H14FN3O2.C5H12.C2H6.C2H4/c1-9-2-3-10-7-11(22-13(10)6-9)8-19-16(21)12-4-5-14(17)20-15(12)18;1-3-5-4-2;2*1-2/h2-7H,8H2,1H3,(H2,18,20)(H,19,21);3-5H2,1-2H3;1-2H3;1-2H2
InChIKeyLEUGIKGOYHBRMM-UHFFFAOYSA-N
XLogP6.81
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane?
The IUPAC name of 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane (CID 143305171) is 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane.
What is the SMILES notation for 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane?
The canonical SMILES for 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane is C=C.CC.CCCCC.Cc1ccc2cc(CNC(=O)c3ccc(F)nc3N)oc2c1.
What is the InChIKey of 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane?
The InChIKey is LEUGIKGOYHBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2.C5H12.C2H6.C2H4/c1-9-2-3-10-7-11(22-13(10)6-9)8-19-16(21)12-4-5-14(17)20-15(12)18;1-3-5-4-2;2*1-2/h2-7H,8H2,1H3,(H2,18,20)(H,19,21);3-5H2,1-2H3;1-2H3;1-2H2.
What are the key properties of 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane?
2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane has a molecular weight of 429.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane is sourced from PubChem (CID 143305171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).