2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine

C14H12FN3 — CID 122179746

IUPAC2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine
SMILES[2H]c1cc2c(C([2H])([2H])[2H])c([2H])n(Nc3ccncc3F)c2c([2H])c1[2H]
InChIInChI=1S/C14H12FN3/c1-10-9-18(14-5-3-2-4-11(10)14)17-13-6-7-16-8-12(13)15/h2-9H,1H3,(H,16,17)/i1D3,2D,3D,5D,9D
InChIKeyTWBAZCSQSDRRLC-NUQCQNONSA-N
MW248.31 g/mol
LogP3.36
Rot. Bonds3

About 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine

2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine (PubChem CID 122179746) has the molecular formula C14H12FN3 and a molecular weight of 248.31 g/mol. Its IUPAC name is 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine.

Molecular Properties

Compound Name2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine
PubChem CID122179746
Molecular FormulaC14H12FN3
Molecular Weight248.31 g/mol
Exact Mass248.15
IUPAC Name2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine
SMILES[2H]c1cc2c(C([2H])([2H])[2H])c([2H])n(Nc3ccncc3F)c2c([2H])c1[2H]
InChIInChI=1S/C14H12FN3/c1-10-9-18(14-5-3-2-4-11(10)14)17-13-6-7-16-8-12(13)15/h2-9H,1H3,(H,16,17)/i1D3,2D,3D,5D,9D
InChIKeyTWBAZCSQSDRRLC-NUQCQNONSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine?
The IUPAC name of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine (CID 122179746) is 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine.
What is the SMILES notation for 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine?
The canonical SMILES for 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine is [2H]c1cc2c(C([2H])([2H])[2H])c([2H])n(Nc3ccncc3F)c2c([2H])c1[2H].
What is the InChIKey of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine?
The InChIKey is TWBAZCSQSDRRLC-NUQCQNONSA-N. The full InChI is InChI=1S/C14H12FN3/c1-10-9-18(14-5-3-2-4-11(10)14)17-13-6-7-16-8-12(13)15/h2-9H,1H3,(H,16,17)/i1D3,2D,3D,5D,9D.
What are the key properties of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine?
2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine has a molecular weight of 248.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-3-(trideuteriomethyl)indol-1-amine is sourced from PubChem (CID 122179746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).