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

C23H21N5O3 — CID 139561841

IUPAC2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(NC(=O)c2nc(-c3cccc(CN)c3)nn3cccc23)c1
InChIInChI=1S/C23H21N5O3/c1-14-7-8-16(12-20(29)30)18(10-14)25-23(31)21-19-6-3-9-28(19)27-22(26-21)17-5-2-4-15(11-17)13-24/h2-11H,12-13,24H2,1H3,(H,25,31)(H,29,30)
InChIKeyFVSLUEMQOQOWFB-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.04
Rot. Bonds6

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

2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid (PubChem CID 139561841) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid
PubChem CID139561841
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(NC(=O)c2nc(-c3cccc(CN)c3)nn3cccc23)c1
InChIInChI=1S/C23H21N5O3/c1-14-7-8-16(12-20(29)30)18(10-14)25-23(31)21-19-6-3-9-28(19)27-22(26-21)17-5-2-4-15(11-17)13-24/h2-11H,12-13,24H2,1H3,(H,25,31)(H,29,30)
InChIKeyFVSLUEMQOQOWFB-UHFFFAOYSA-N
XLogP3.04
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.04
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)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid (CID 139561841) is 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(NC(=O)c2nc(-c3cccc(CN)c3)nn3cccc23)c1.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
The InChIKey is FVSLUEMQOQOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-7-8-16(12-20(29)30)18(10-14)25-23(31)21-19-6-3-9-28(19)27-22(26-21)17-5-2-4-15(11-17)13-24/h2-11H,12-13,24H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 3.04, 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)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139561841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).