1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol

C25H29FN8O4S — CID 135262411

IUPAC1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CNCC[N+]4([O-])CCS(=O)CC4)ccn3n2)n1
InChIInChI=1S/C25H29FN8O4S/c1-38-22-4-2-3-20(29-22)24-31-25(30-19-5-7-27-15-18(19)26)23-17(6-9-33(23)32-24)21(35)16-28-8-10-34(36)11-13-39(37)14-12-34/h2-7,9,15,21,28,35H,8,10-14,16H2,1H3,(H,27,30,31,32)
InChIKeyYWKXSZCPMZIFCF-UHFFFAOYSA-N
MW556.62 g/mol
LogP1.78
Rot. Bonds10

About 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol

1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol (PubChem CID 135262411) has the molecular formula C25H29FN8O4S and a molecular weight of 556.62 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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol.

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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol
PubChem CID135262411
Molecular FormulaC25H29FN8O4S
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CNCC[N+]4([O-])CCS(=O)CC4)ccn3n2)n1
InChIInChI=1S/C25H29FN8O4S/c1-38-22-4-2-3-20(29-22)24-31-25(30-19-5-7-27-15-18(19)26)23-17(6-9-33(23)32-24)21(35)16-28-8-10-34(36)11-13-39(37)14-12-34/h2-7,9,15,21,28,35H,8,10-14,16H2,1H3,(H,27,30,31,32)
InChIKeyYWKXSZCPMZIFCF-UHFFFAOYSA-N
XLogP1.78
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol 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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol?
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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol (CID 135262411) is 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol.
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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol?
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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CNCC[N+]4([O-])CCS(=O)CC4)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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol?
The InChIKey is YWKXSZCPMZIFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O4S/c1-38-22-4-2-3-20(29-22)24-31-25(30-19-5-7-27-15-18(19)26)23-17(6-9-33(23)32-24)21(35)16-28-8-10-34(36)11-13-39(37)14-12-34/h2-7,9,15,21,28,35H,8,10-14,16H2,1H3,(H,27,30,31,32).
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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol?
1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol has a molecular weight of 556.62 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]-2-[2-(4-oxido-1-oxo-1,4-thiazinan-4-ium-4-yl)ethylamino]ethanol is sourced from PubChem (CID 135262411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).