2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile

C14H14FN3O — CID 82300998

IUPAC2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCC(C)Oc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F
InChIInChI=1S/C14H14FN3O/c1-8(2)19-13-4-3-9(5-11(13)15)12-6-10(7-16)14(17)18-12/h3-6,8,18H,17H2,1-2H3
InChIKeyVFOQZPSDSKNNHL-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.06
Rot. Bonds3

About 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile

2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 82300998) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile
PubChem CID82300998
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCC(C)Oc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F
InChIInChI=1S/C14H14FN3O/c1-8(2)19-13-4-3-9(5-11(13)15)12-6-10(7-16)14(17)18-12/h3-6,8,18H,17H2,1-2H3
InChIKeyVFOQZPSDSKNNHL-UHFFFAOYSA-N
XLogP3.06
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile (CID 82300998) is 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile is CC(C)Oc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F.
What is the InChIKey of 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is VFOQZPSDSKNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-8(2)19-13-4-3-9(5-11(13)15)12-6-10(7-16)14(17)18-12/h3-6,8,18H,17H2,1-2H3.
What are the key properties of 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile?
2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 259.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 82300998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).