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

C23H20FN5O3 — CID 139561728

IUPAC2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F
InChIInChI=1S/C23H20FN5O3/c1-13(25)15-7-4-8-16(20(15)24)22-27-21(18-10-5-11-29(18)28-22)23(32)26-17-9-3-2-6-14(17)12-19(30)31/h2-11,13H,12,25H2,1H3,(H,26,32)(H,30,31)
InChIKeyVZDUMBMBBKPEQV-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.43
Rot. Bonds6

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

2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561728) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139561728
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F
InChIInChI=1S/C23H20FN5O3/c1-13(25)15-7-4-8-16(20(15)24)22-27-21(18-10-5-11-29(18)28-22)23(32)26-17-9-3-2-6-14(17)12-19(30)31/h2-11,13H,12,25H2,1H3,(H,26,32)(H,30,31)
InChIKeyVZDUMBMBBKPEQV-UHFFFAOYSA-N
XLogP3.43
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.43
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-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (CID 139561728) is 2-[2-[[2-[3-(1-aminoethyl)-2-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-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is CC(N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F.
What is the InChIKey of 2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is VZDUMBMBBKPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-13(25)15-7-4-8-16(20(15)24)22-27-21(18-10-5-11-29(18)28-22)23(32)26-17-9-3-2-6-14(17)12-19(30)31/h2-11,13H,12,25H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 433.44 g/mol, XLogP of 3.43, 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-(1-aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).