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

C20H22FN5O3 — CID 71187477

IUPAC3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESCc1cc(-c2cc(C3CCCN(C(=O)O)C3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C20H22FN5O3/c1-11-5-13(6-16(21)15(11)9-27)14-7-17(26-18(14)19(22)23-10-24-26)12-3-2-4-25(8-12)20(28)29/h5-7,10,12,27H,2-4,8-9H2,1H3,(H,28,29)(H2,22,23,24)
InChIKeyPCTCHBQNVQPYJI-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.78
Rot. Bonds3

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

3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 71187477) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
PubChem CID71187477
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESCc1cc(-c2cc(C3CCCN(C(=O)O)C3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C20H22FN5O3/c1-11-5-13(6-16(21)15(11)9-27)14-7-17(26-18(14)19(22)23-10-24-26)12-3-2-4-25(8-12)20(28)29/h5-7,10,12,27H,2-4,8-9H2,1H3,(H,28,29)(H2,22,23,24)
InChIKeyPCTCHBQNVQPYJI-UHFFFAOYSA-N
XLogP2.78
TPSA116.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.78
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-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (CID 71187477) is 3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]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-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is Cc1cc(-c2cc(C3CCCN(C(=O)O)C3)n3ncnc(N)c23)cc(F)c1CO.
What is the InChIKey of 3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is PCTCHBQNVQPYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-11-5-13(6-16(21)15(11)9-27)14-7-17(26-18(14)19(22)23-10-24-26)12-3-2-4-25(8-12)20(28)29/h5-7,10,12,27H,2-4,8-9H2,1H3,(H,28,29)(H2,22,23,24).
What are the key properties of 3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
3-[4-amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of 2.78, 3 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-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 71187477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).