2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid

C23H20FN5O3 — CID 139561887

IUPAC2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1ccc2c(C(=O)Nc3ccccc3CC(=O)O)nc(-c3cccc(CN)c3F)nn12
InChIInChI=1S/C23H20FN5O3/c1-13-9-10-18-21(23(32)26-17-8-3-2-5-14(17)11-19(30)31)27-22(28-29(13)18)16-7-4-6-15(12-25)20(16)24/h2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31)
InChIKeyCLWRMVHZVNMQBO-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.18
Rot. Bonds6

About 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid

2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561887) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139561887
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1ccc2c(C(=O)Nc3ccccc3CC(=O)O)nc(-c3cccc(CN)c3F)nn12
InChIInChI=1S/C23H20FN5O3/c1-13-9-10-18-21(23(32)26-17-8-3-2-5-14(17)11-19(30)31)27-22(28-29(13)18)16-7-4-6-15(12-25)20(16)24/h2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31)
InChIKeyCLWRMVHZVNMQBO-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
CID 139561784
lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
2-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
CID 65199403
ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 160977577
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-(3-aminofuran-2-yl)acetate;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetate;hydroxide
CID 165056318
2-[2-[(2,6-dimethylpyridine-3-carbonyl)amino]phenyl]acetic acid
CID 62830254
2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid
CID 62536865
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
2-[2-[(1-methylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 62535911
N-(2-ethylphenyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 8565302
2-[2-(pyridazine-4-carbonylamino)phenyl]acetic acid
CID 112555123

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (CID 139561887) is 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is Cc1ccc2c(C(=O)Nc3ccccc3CC(=O)O)nc(-c3cccc(CN)c3F)nn12.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is CLWRMVHZVNMQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-13-9-10-18-21(23(32)26-17-8-3-2-5-14(17)11-19(30)31)27-22(28-29(13)18)16-7-4-6-15(12-25)20(16)24/h2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 433.44 g/mol, XLogP of 3.18, 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)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).