3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

C21H24FN5O3 — CID 90389041

IUPAC3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESCCc1cc(-c2cc(C3CCCN(C(=O)O)C3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C21H24FN5O3/c1-2-12-6-14(7-17(22)16(12)10-28)15-8-18(27-19(15)20(23)24-11-25-27)13-4-3-5-26(9-13)21(29)30/h6-8,11,13,28H,2-5,9-10H2,1H3,(H,29,30)(H2,23,24,25)
InChIKeyBQKACQUQZMVRIC-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.03
Rot. Bonds4

About 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid

3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 90389041) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
PubChem CID90389041
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESCCc1cc(-c2cc(C3CCCN(C(=O)O)C3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C21H24FN5O3/c1-2-12-6-14(7-17(22)16(12)10-28)15-8-18(27-19(15)20(23)24-11-25-27)13-4-3-5-26(9-13)21(29)30/h6-8,11,13,28H,2-5,9-10H2,1H3,(H,29,30)(H2,23,24,25)
InChIKeyBQKACQUQZMVRIC-UHFFFAOYSA-N
XLogP3.03
TPSA116.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (CID 90389041) is 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is CCc1cc(-c2cc(C3CCCN(C(=O)O)C3)n3ncnc(N)c23)cc(F)c1CO.
What is the InChIKey of 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is BQKACQUQZMVRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-2-12-6-14(7-17(22)16(12)10-28)15-8-18(27-19(15)20(23)24-11-25-27)13-4-3-5-26(9-13)21(29)30/h6-8,11,13,28H,2-5,9-10H2,1H3,(H,29,30)(H2,23,24,25).
What are the key properties of 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).