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

C23H20FN5O3 — CID 139561883

IUPAC2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]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)c3F)nn3cccc23)c1
InChIInChI=1S/C23H20FN5O3/c1-13-7-8-14(11-19(30)31)17(10-13)26-23(32)21-18-6-3-9-29(18)28-22(27-21)16-5-2-4-15(12-25)20(16)24/h2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31)
InChIKeyNQWGIMPEAOCPAX-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.18
Rot. Bonds6

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

2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid (PubChem CID 139561883) 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]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid
PubChem CID139561883
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]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)c3F)nn3cccc23)c1
InChIInChI=1S/C23H20FN5O3/c1-13-7-8-14(11-19(30)31)17(10-13)26-23(32)21-18-6-3-9-29(18)28-22(27-21)16-5-2-4-15(12-25)20(16)24/h2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31)
InChIKeyNQWGIMPEAOCPAX-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid (CID 139561883) is 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]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)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]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)c3F)nn3cccc23)c1.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
The InChIKey is NQWGIMPEAOCPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-13-7-8-14(11-19(30)31)17(10-13)26-23(32)21-18-6-3-9-29(18)28-22(27-21)16-5-2-4-15(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]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]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]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139561883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).