(E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid

C26H23FN4O3 — CID 66612229

IUPAC(E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid
SMILESNc1ncnn2c(C3CCCC3)c(/C=C/C(=O)O)c(-c3ccc(Oc4ccccc4)cc3F)c12
InChIInChI=1S/C26H23FN4O3/c27-21-14-18(34-17-8-2-1-3-9-17)10-11-19(21)23-20(12-13-22(32)33)24(16-6-4-5-7-16)31-25(23)26(28)29-15-30-31/h1-3,8-16H,4-7H2,(H,32,33)(H2,28,29,30)/b13-12+
InChIKeyPXHTXCJRFAQARE-OUKQBFOZSA-N
MW458.49 g/mol
LogP5.67
Rot. Bonds6

About (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid

(E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid (PubChem CID 66612229) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid
PubChem CID66612229
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name(E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid
SMILESNc1ncnn2c(C3CCCC3)c(/C=C/C(=O)O)c(-c3ccc(Oc4ccccc4)cc3F)c12
InChIInChI=1S/C26H23FN4O3/c27-21-14-18(34-17-8-2-1-3-9-17)10-11-19(21)23-20(12-13-22(32)33)24(16-6-4-5-7-16)31-25(23)26(28)29-15-30-31/h1-3,8-16H,4-7H2,(H,32,33)(H2,28,29,30)/b13-12+
InChIKeyPXHTXCJRFAQARE-OUKQBFOZSA-N
XLogP5.67
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid (CID 66612229) is (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid is Nc1ncnn2c(C3CCCC3)c(/C=C/C(=O)O)c(-c3ccc(Oc4ccccc4)cc3F)c12.
What is the InChIKey of (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid?
The InChIKey is PXHTXCJRFAQARE-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H23FN4O3/c27-21-14-18(34-17-8-2-1-3-9-17)10-11-19(21)23-20(12-13-22(32)33)24(16-6-4-5-7-16)31-25(23)26(28)29-15-30-31/h1-3,8-16H,4-7H2,(H,32,33)(H2,28,29,30)/b13-12+.
What are the key properties of (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid?
(E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-7-cyclopentyl-5-(2-fluoro-4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66612229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).