2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol

C20H19FN6O2 — CID 126499649

IUPAC2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(C)(C)O)ccn3n2)n1
InChIInChI=1S/C20H19FN6O2/c1-20(2,28)12-8-10-27-17(12)19(24-14-7-9-22-11-13(14)21)25-18(26-27)15-5-4-6-16(23-15)29-3/h4-11,28H,1-3H3,(H,22,24,25,26)
InChIKeyLHPXOBXKRATQQQ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol

2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol (PubChem CID 126499649) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol
PubChem CID126499649
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(C)(C)O)ccn3n2)n1
InChIInChI=1S/C20H19FN6O2/c1-20(2,28)12-8-10-27-17(12)19(24-14-7-9-22-11-13(14)21)25-18(26-27)15-5-4-6-16(23-15)29-3/h4-11,28H,1-3H3,(H,22,24,25,26)
InChIKeyLHPXOBXKRATQQQ-UHFFFAOYSA-N
XLogP3.31
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol?
The IUPAC name of 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol (CID 126499649) is 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol?
The canonical SMILES for 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(C)(C)O)ccn3n2)n1.
What is the InChIKey of 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol?
The InChIKey is LHPXOBXKRATQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-20(2,28)12-8-10-27-17(12)19(24-14-7-9-22-11-13(14)21)25-18(26-27)15-5-4-6-16(23-15)29-3/h4-11,28H,1-3H3,(H,22,24,25,26).
What are the key properties of 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol?
2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol has a molecular weight of 394.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]propan-2-ol is sourced from PubChem (CID 126499649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).