5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C18H19ClFN5O — CID 11595943

IUPAC5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCC(Oc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C18H19ClFN5O/c19-14-9-12(3-6-15(14)20)24-18-17-16(7-8-25(17)23-10-22-18)26-13-4-1-11(21)2-5-13/h3,6-11,13H,1-2,4-5,21H2,(H,22,23,24)
InChIKeyVHUMCHXBHBRNRT-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.91
Rot. Bonds4

About 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11595943) has the molecular formula C18H19ClFN5O and a molecular weight of 375.84 g/mol. Its IUPAC name is 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11595943
Molecular FormulaC18H19ClFN5O
Molecular Weight375.84 g/mol
Exact Mass375.13
IUPAC Name5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCC(Oc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C18H19ClFN5O/c19-14-9-12(3-6-15(14)20)24-18-17-16(7-8-25(17)23-10-22-18)26-13-4-1-11(21)2-5-13/h3,6-11,13H,1-2,4-5,21H2,(H,22,23,24)
InChIKeyVHUMCHXBHBRNRT-UHFFFAOYSA-N
XLogP3.91
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11595943) is 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCC(Oc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1.
What is the InChIKey of 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VHUMCHXBHBRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O/c19-14-9-12(3-6-15(14)20)24-18-17-16(7-8-25(17)23-10-22-18)26-13-4-1-11(21)2-5-13/h3,6-11,13H,1-2,4-5,21H2,(H,22,23,24).
What are the key properties of 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 375.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11595943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).