1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone

C18H13FN6O — CID 126499747

IUPAC1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Nc3ccncc3F)c3cccn3n2)n1
InChIInChI=1S/C18H13FN6O/c1-11(26)13-4-2-5-15(21-13)17-23-18(16-6-3-9-25(16)24-17)22-14-7-8-20-10-12(14)19/h2-10H,1H3,(H,20,22,23,24)
InChIKeyPNKVAWRKNVKUIP-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.27
Rot. Bonds4

About 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone

1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone (PubChem CID 126499747) has the molecular formula C18H13FN6O and a molecular weight of 348.34 g/mol. Its IUPAC name is 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone
PubChem CID126499747
Molecular FormulaC18H13FN6O
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Nc3ccncc3F)c3cccn3n2)n1
InChIInChI=1S/C18H13FN6O/c1-11(26)13-4-2-5-15(21-13)17-23-18(16-6-3-9-25(16)24-17)22-14-7-8-20-10-12(14)19/h2-10H,1H3,(H,20,22,23,24)
InChIKeyPNKVAWRKNVKUIP-UHFFFAOYSA-N
XLogP3.27
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone (CID 126499747) is 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone is CC(=O)c1cccc(-c2nc(Nc3ccncc3F)c3cccn3n2)n1.
What is the InChIKey of 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone?
The InChIKey is PNKVAWRKNVKUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O/c1-11(26)13-4-2-5-15(21-13)17-23-18(16-6-3-9-25(16)24-17)22-14-7-8-20-10-12(14)19/h2-10H,1H3,(H,20,22,23,24).
What are the key properties of 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone?
1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone has a molecular weight of 348.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 126499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).