2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid

C19H16FN3O4 — CID 70659714

IUPAC2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2oc(C(=O)O)cc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C19H16FN3O4/c1-9(2)23(3)17-16(14-7-10-6-11(20)4-5-13(10)26-14)21-12-8-15(19(24)25)27-18(12)22-17/h4-9H,1-3H3,(H,24,25)
InChIKeyNTWCGGKNTPZJET-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.32
Rot. Bonds4

About 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid

2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 70659714) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid
PubChem CID70659714
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2oc(C(=O)O)cc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C19H16FN3O4/c1-9(2)23(3)17-16(14-7-10-6-11(20)4-5-13(10)26-14)21-12-8-15(19(24)25)27-18(12)22-17/h4-9H,1-3H3,(H,24,25)
InChIKeyNTWCGGKNTPZJET-UHFFFAOYSA-N
XLogP4.32
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid (CID 70659714) is 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid is CC(C)N(C)c1nc2oc(C(=O)O)cc2nc1-c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is NTWCGGKNTPZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-9(2)23(3)17-16(14-7-10-6-11(20)4-5-13(10)26-14)21-12-8-15(19(24)25)27-18(12)22-17/h4-9H,1-3H3,(H,24,25).
What are the key properties of 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid?
2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]furo[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70659714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).