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

C19H13F3N6O — CID 126499469

IUPAC1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol
SMILESC=C(O)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
InChIInChI=1S/C19H13F3N6O/c1-11(29)12-10-23-8-7-13(12)25-18-15-5-3-9-28(15)27-17(26-18)14-4-2-6-16(24-14)19(20,21)22/h2-10,29H,1H2,(H,23,25,26,27)
InChIKeyRZBCKBCCLADPGE-UHFFFAOYSA-N
MW398.35 g/mol
LogP4.48
Rot. Bonds4

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

1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol (PubChem CID 126499469) has the molecular formula C19H13F3N6O and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol.

Molecular Properties

Compound Name1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol
PubChem CID126499469
Molecular FormulaC19H13F3N6O
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol
SMILESC=C(O)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12
InChIInChI=1S/C19H13F3N6O/c1-11(29)12-10-23-8-7-13(12)25-18-15-5-3-9-28(15)27-17(26-18)14-4-2-6-16(24-14)19(20,21)22/h2-10,29H,1H2,(H,23,25,26,27)
InChIKeyRZBCKBCCLADPGE-UHFFFAOYSA-N
XLogP4.48
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol?
The IUPAC name of 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol (CID 126499469) is 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol.
What is the SMILES notation for 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol?
The canonical SMILES for 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol is C=C(O)c1cnccc1Nc1nc(-c2cccc(C(F)(F)F)n2)nn2cccc12.
What is the InChIKey of 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol?
The InChIKey is RZBCKBCCLADPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O/c1-11(29)12-10-23-8-7-13(12)25-18-15-5-3-9-28(15)27-17(26-18)14-4-2-6-16(24-14)19(20,21)22/h2-10,29H,1H2,(H,23,25,26,27).
What are the key properties of 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol?
1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol has a molecular weight of 398.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]ethenol is sourced from PubChem (CID 126499469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).