5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C18H20ClFN6 — CID 11440253

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C18H20ClFN6/c19-15-9-14(1-2-16(15)20)24-18-17-12(3-8-26(17)23-11-22-18)10-25-6-4-13(21)5-7-25/h1-3,8-9,11,13H,4-7,10,21H2,(H,22,23,24)
InChIKeyCGRLNCABNBKKKW-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.19
Rot. Bonds4

About 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11440253) has the molecular formula C18H20ClFN6 and a molecular weight of 374.85 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11440253
Molecular FormulaC18H20ClFN6
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C18H20ClFN6/c19-15-9-14(1-2-16(15)20)24-18-17-12(3-8-26(17)23-11-22-18)10-25-6-4-13(21)5-7-25/h1-3,8-9,11,13H,4-7,10,21H2,(H,22,23,24)
InChIKeyCGRLNCABNBKKKW-UHFFFAOYSA-N
XLogP3.19
TPSA71.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11440253) is 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CGRLNCABNBKKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6/c19-15-9-14(1-2-16(15)20)24-18-17-12(3-8-26(17)23-11-22-18)10-25-6-4-13(21)5-7-25/h1-3,8-9,11,13H,4-7,10,21H2,(H,22,23,24).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 374.85 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11440253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).