2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid

C22H18FN5O3 — CID 139561895

IUPAC2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cc(F)cc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C22H18FN5O3/c23-16-9-13(12-24)8-15(10-16)21-26-20(18-6-3-7-28(18)27-21)22(31)25-17-5-2-1-4-14(17)11-19(29)30/h1-10H,11-12,24H2,(H,25,31)(H,29,30)
InChIKeyJXEWQAUQMIYWAM-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.87
Rot. Bonds6

About 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid

2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561895) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139561895
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cc(F)cc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C22H18FN5O3/c23-16-9-13(12-24)8-15(10-16)21-26-20(18-6-3-7-28(18)27-21)22(31)25-17-5-2-1-4-14(17)11-19(29)30/h1-10H,11-12,24H2,(H,25,31)(H,29,30)
InChIKeyJXEWQAUQMIYWAM-UHFFFAOYSA-N
XLogP2.87
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (CID 139561895) is 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is NCc1cc(F)cc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is JXEWQAUQMIYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c23-16-9-13(12-24)8-15(10-16)21-26-20(18-6-3-7-28(18)27-21)22(31)25-17-5-2-1-4-14(17)11-19(29)30/h1-10H,11-12,24H2,(H,25,31)(H,29,30).
What are the key properties of 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 419.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-(aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).