5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile

C19H20FN7 — CID 68688745

IUPAC5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)ccc1F
InChIInChI=1S/C19H20FN7/c20-17-2-1-16(9-14(17)10-21)25-19-18-13(3-8-27(18)24-12-23-19)11-26-6-4-15(22)5-7-26/h1-3,8-9,12,15H,4-7,11,22H2,(H,23,24,25)
InChIKeyXXWSMEBMRVKOQU-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.41
Rot. Bonds4

About 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile

5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile (PubChem CID 68688745) has the molecular formula C19H20FN7 and a molecular weight of 365.42 g/mol. Its IUPAC name is 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
PubChem CID68688745
Molecular FormulaC19H20FN7
Molecular Weight365.42 g/mol
Exact Mass365.18
IUPAC Name5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)ccc1F
InChIInChI=1S/C19H20FN7/c20-17-2-1-16(9-14(17)10-21)25-19-18-13(3-8-27(18)24-12-23-19)11-26-6-4-15(22)5-7-26/h1-3,8-9,12,15H,4-7,11,22H2,(H,23,24,25)
InChIKeyXXWSMEBMRVKOQU-UHFFFAOYSA-N
XLogP2.41
TPSA95.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile (CID 68688745) is 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile is N#Cc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)ccc1F.
What is the InChIKey of 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile?
The InChIKey is XXWSMEBMRVKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7/c20-17-2-1-16(9-14(17)10-21)25-19-18-13(3-8-27(18)24-12-23-19)11-26-6-4-15(22)5-7-26/h1-3,8-9,12,15H,4-7,11,22H2,(H,23,24,25).
What are the key properties of 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile?
5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile has a molecular weight of 365.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 68688745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).