N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide

C23H26FN5O2 — CID 91394811

IUPACN-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OC2CCOC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C23H26FN5O2/c1-15(2)13-20(25-3)26-22-19-5-4-11-29(19)28-23(27-22)21(31-18-10-12-30-14-18)16-6-8-17(24)9-7-16/h4-9,11,13,18,21H,10,12,14H2,1-3H3,(H,25,26,27,28)
InChIKeyUKYBZGJRJVDZJI-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.17
Rot. Bonds6

About N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide

N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (PubChem CID 91394811) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
PubChem CID91394811
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OC2CCOC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C23H26FN5O2/c1-15(2)13-20(25-3)26-22-19-5-4-11-29(19)28-23(27-22)21(31-18-10-12-30-14-18)16-6-8-17(24)9-7-16/h4-9,11,13,18,21H,10,12,14H2,1-3H3,(H,25,26,27,28)
InChIKeyUKYBZGJRJVDZJI-UHFFFAOYSA-N
XLogP4.17
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The IUPAC name of N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (CID 91394811) is N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is C/N=C(\C=C(C)C)Nc1nc(C(OC2CCOC2)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The InChIKey is UKYBZGJRJVDZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-15(2)13-20(25-3)26-22-19-5-4-11-29(19)28-23(27-22)21(31-18-10-12-30-14-18)16-6-8-17(24)9-7-16/h4-9,11,13,18,21H,10,12,14H2,1-3H3,(H,25,26,27,28).
What are the key properties of N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide has a molecular weight of 423.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is sourced from PubChem (CID 91394811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).