(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol

C21H19FN6O2 — CID 126499772

IUPAC(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(/C=C/CCO)cn3n2)n1
InChIInChI=1S/C21H19FN6O2/c1-30-19-7-4-6-17(24-19)20-26-21(25-16-8-9-23-12-15(16)22)18-11-14(5-2-3-10-29)13-28(18)27-20/h2,4-9,11-13,29H,3,10H2,1H3,(H,23,25,26,27)/b5-2+
InChIKeyKBPOQKROFTXBSZ-GORDUTHDSA-N
MW406.42 g/mol
LogP3.47
Rot. Bonds7

About (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol

(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol (PubChem CID 126499772) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol
PubChem CID126499772
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(/C=C/CCO)cn3n2)n1
InChIInChI=1S/C21H19FN6O2/c1-30-19-7-4-6-17(24-19)20-26-21(25-16-8-9-23-12-15(16)22)18-11-14(5-2-3-10-29)13-28(18)27-20/h2,4-9,11-13,29H,3,10H2,1H3,(H,23,25,26,27)/b5-2+
InChIKeyKBPOQKROFTXBSZ-GORDUTHDSA-N
XLogP3.47
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol?
The IUPAC name of (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol (CID 126499772) is (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol.
What is the SMILES notation for (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol?
The canonical SMILES for (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(/C=C/CCO)cn3n2)n1.
What is the InChIKey of (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol?
The InChIKey is KBPOQKROFTXBSZ-GORDUTHDSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-30-19-7-4-6-17(24-19)20-26-21(25-16-8-9-23-12-15(16)22)18-11-14(5-2-3-10-29)13-28(18)27-20/h2,4-9,11-13,29H,3,10H2,1H3,(H,23,25,26,27)/b5-2+.
What are the key properties of (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol?
(E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol has a molecular weight of 406.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]but-3-en-1-ol is sourced from PubChem (CID 126499772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).