5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine

C14H14FN3O — CID 71043872

IUPAC5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine
SMILESCc1c[nH]c2nccc(OC3CC=C(N)C=C3F)c12
InChIInChI=1S/C14H14FN3O/c1-8-7-18-14-13(8)12(4-5-17-14)19-11-3-2-9(16)6-10(11)15/h2,4-7,11H,3,16H2,1H3,(H,17,18)
InChIKeyZDXQQFIJFNMXFU-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.72
Rot. Bonds2

About 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine

5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine (PubChem CID 71043872) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine
PubChem CID71043872
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine
SMILESCc1c[nH]c2nccc(OC3CC=C(N)C=C3F)c12
InChIInChI=1S/C14H14FN3O/c1-8-7-18-14-13(8)12(4-5-17-14)19-11-3-2-9(16)6-10(11)15/h2,4-7,11H,3,16H2,1H3,(H,17,18)
InChIKeyZDXQQFIJFNMXFU-UHFFFAOYSA-N
XLogP2.72
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine (CID 71043872) is 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine is Cc1c[nH]c2nccc(OC3CC=C(N)C=C3F)c12.
What is the InChIKey of 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine?
The InChIKey is ZDXQQFIJFNMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-8-7-18-14-13(8)12(4-5-17-14)19-11-3-2-9(16)6-10(11)15/h2,4-7,11H,3,16H2,1H3,(H,17,18).
What are the key properties of 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine?
5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine has a molecular weight of 259.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 71043872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).