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

C19H17FN6O3 — CID 126499728

IUPAC1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CO)ccn3n2)n1
InChIInChI=1S/C19H17FN6O3/c1-29-16-4-2-3-14(22-16)18-24-19(23-13-5-7-21-9-12(13)20)17-11(15(28)10-27)6-8-26(17)25-18/h2-9,15,27-28H,10H2,1H3,(H,21,23,24,25)
InChIKeySJJBEVWGKAKRTE-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.10
Rot. Bonds6

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

1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol (PubChem CID 126499728) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol
PubChem CID126499728
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CO)ccn3n2)n1
InChIInChI=1S/C19H17FN6O3/c1-29-16-4-2-3-14(22-16)18-24-19(23-13-5-7-21-9-12(13)20)17-11(15(28)10-27)6-8-26(17)25-18/h2-9,15,27-28H,10H2,1H3,(H,21,23,24,25)
InChIKeySJJBEVWGKAKRTE-UHFFFAOYSA-N
XLogP2.10
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol (CID 126499728) is 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CO)ccn3n2)n1.
What is the InChIKey of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol?
The InChIKey is SJJBEVWGKAKRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3/c1-29-16-4-2-3-14(22-16)18-24-19(23-13-5-7-21-9-12(13)20)17-11(15(28)10-27)6-8-26(17)25-18/h2-9,15,27-28H,10H2,1H3,(H,21,23,24,25).
What are the key properties of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol?
1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol has a molecular weight of 396.38 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol is sourced from PubChem (CID 126499728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).