4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid

C18H11F3N6O2 — CID 126484421

IUPAC4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)14-5-1-3-12(23-14)15-25-16(13-4-2-8-27(13)26-15)24-11-6-7-22-9-10(11)17(28)29/h1-9H,(H,28,29)(H,22,24,25,26)
InChIKeyZHNYJFCWZATMNS-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.65
Rot. Bonds4

About 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid

4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 126484421) has the molecular formula C18H11F3N6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID126484421
Molecular FormulaC18H11F3N6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC Name4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
InChIInChI=1S/C18H11F3N6O2/c19-18(20,21)14-5-1-3-12(23-14)15-25-16(13-4-2-8-27(13)26-15)24-11-6-7-22-9-10(11)17(28)29/h1-9H,(H,28,29)(H,22,24,25,26)
InChIKeyZHNYJFCWZATMNS-UHFFFAOYSA-N
XLogP3.65
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid (CID 126484421) is 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12.
What is the InChIKey of 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is ZHNYJFCWZATMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2/c19-18(20,21)14-5-1-3-12(23-14)15-25-16(13-4-2-8-27(13)26-15)24-11-6-7-22-9-10(11)17(28)29/h1-9H,(H,28,29)(H,22,24,25,26).
What are the key properties of 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid?
4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 400.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 126484421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).