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

C19H19F2N5O3 — CID 78024383

IUPAC3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESNc1ncnn2c(C3CCCN(C(=O)O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H19F2N5O3/c20-14-4-11(5-15(21)13(14)8-27)12-6-16(26-17(12)18(22)23-9-24-26)10-2-1-3-25(7-10)19(28)29/h4-6,9-10,27H,1-3,7-8H2,(H,28,29)(H2,22,23,24)
InChIKeyNVWHFGYNKMHFFH-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.61
Rot. Bonds3

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

3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (PubChem CID 78024383) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
PubChem CID78024383
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
SMILESNc1ncnn2c(C3CCCN(C(=O)O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H19F2N5O3/c20-14-4-11(5-15(21)13(14)8-27)12-6-16(26-17(12)18(22)23-9-24-26)10-2-1-3-25(7-10)19(28)29/h4-6,9-10,27H,1-3,7-8H2,(H,28,29)(H2,22,23,24)
InChIKeyNVWHFGYNKMHFFH-UHFFFAOYSA-N
XLogP2.61
TPSA116.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.61
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-[3,5-difluoro-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-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid (CID 78024383) is 3-[4-amino-5-[3,5-difluoro-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-[3,5-difluoro-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-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is Nc1ncnn2c(C3CCCN(C(=O)O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is NVWHFGYNKMHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c20-14-4-11(5-15(21)13(14)8-27)12-6-16(26-17(12)18(22)23-9-24-26)10-2-1-3-25(7-10)19(28)29/h4-6,9-10,27H,1-3,7-8H2,(H,28,29)(H2,22,23,24).
What are the key properties of 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid?
3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 2.61, 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-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 78024383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).