(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine

C20H14F2N6 — CID 171595339

IUPAC(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine
SMILES[C-]#[N+]c1ccc(F)c(C[C@H](N)c2ncccc2-n2ncc3cc(F)ccc32)n1
InChIInChI=1S/C20H14F2N6/c1-24-19-7-5-14(22)16(27-19)10-15(23)20-18(3-2-8-25-20)28-17-6-4-13(21)9-12(17)11-26-28/h2-9,11,15H,10,23H2/t15-/m0/s1
InChIKeyDLSSKMPIRQJJOG-HNNXBMFYSA-N
MW376.37 g/mol
LogP3.89
Rot. Bonds4

About (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine

(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine (PubChem CID 171595339) has the molecular formula C20H14F2N6 and a molecular weight of 376.37 g/mol. Its IUPAC name is (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine
PubChem CID171595339
Molecular FormulaC20H14F2N6
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine
SMILES[C-]#[N+]c1ccc(F)c(C[C@H](N)c2ncccc2-n2ncc3cc(F)ccc32)n1
InChIInChI=1S/C20H14F2N6/c1-24-19-7-5-14(22)16(27-19)10-15(23)20-18(3-2-8-25-20)28-17-6-4-13(21)9-12(17)11-26-28/h2-9,11,15H,10,23H2/t15-/m0/s1
InChIKeyDLSSKMPIRQJJOG-HNNXBMFYSA-N
XLogP3.89
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine (CID 171595339) is (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine is [C-]#[N+]c1ccc(F)c(C[C@H](N)c2ncccc2-n2ncc3cc(F)ccc32)n1.
What is the InChIKey of (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine?
The InChIKey is DLSSKMPIRQJJOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14F2N6/c1-24-19-7-5-14(22)16(27-19)10-15(23)20-18(3-2-8-25-20)28-17-6-4-13(21)9-12(17)11-26-28/h2-9,11,15H,10,23H2/t15-/m0/s1.
What are the key properties of (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine?
(1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine has a molecular weight of 376.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(5-fluoroindazol-1-yl)-2-pyridinyl]-2-(3-fluoro-6-isocyano-2-pyridinyl)ethanamine is sourced from PubChem (CID 171595339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).