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

C20H16FN5O4 — CID 139561784

IUPAC2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccoc3CC(=O)O)c3cccn3n2)c1F
InChIInChI=1S/C20H16FN5O4/c21-17-11(10-22)3-1-4-12(17)19-24-18(14-5-2-7-26(14)25-19)20(29)23-13-6-8-30-15(13)9-16(27)28/h1-8H,9-10,22H2,(H,23,29)(H,27,28)
InChIKeyQXMMMLVGMIMCKV-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.47
Rot. Bonds6

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

2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid (PubChem CID 139561784) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
PubChem CID139561784
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Name2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccoc3CC(=O)O)c3cccn3n2)c1F
InChIInChI=1S/C20H16FN5O4/c21-17-11(10-22)3-1-4-12(17)19-24-18(14-5-2-7-26(14)25-19)20(29)23-13-6-8-30-15(13)9-16(27)28/h1-8H,9-10,22H2,(H,23,29)(H,27,28)
InChIKeyQXMMMLVGMIMCKV-UHFFFAOYSA-N
XLogP2.47
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
CID 139561887
ethane;2-[5-[[2-(2-fluoro-3-methylphenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetic acid;methanamine
CID 153350448
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
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
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-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139561993
2-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid
CID 139559801
2-cyclopenta[c]pyran-1-ylacetic acid
CID 69076620
N-[8-(furan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzamide
CID 25214989
[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate
CID 166023101
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccoc3CC(=O)O)c3cccn3n2)c1F.
What is the InChIKey of 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid?
The InChIKey is QXMMMLVGMIMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c21-17-11(10-22)3-1-4-12(17)19-24-18(14-5-2-7-26(14)25-19)20(29)23-13-6-8-30-15(13)9-16(27)28/h1-8H,9-10,22H2,(H,23,29)(H,27,28).
What are the key properties of 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid?
2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid has a molecular weight of 409.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid is sourced from PubChem (CID 139561784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).