[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate

C21H22FN7O2 — CID 58494372

IUPAC[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate
SMILESCc1cc(Nc2nc(C(OC(=O)C(C)(C)N)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C21H22FN7O2/c1-12-11-16(27-26-12)24-18-15-5-4-10-29(15)28-19(25-18)17(31-20(30)21(2,3)23)13-6-8-14(22)9-7-13/h4-11,17H,23H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyLUJQERARVSOOMO-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.01
Rot. Bonds6

About [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate

[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate (PubChem CID 58494372) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate
PubChem CID58494372
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate
SMILESCc1cc(Nc2nc(C(OC(=O)C(C)(C)N)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C21H22FN7O2/c1-12-11-16(27-26-12)24-18-15-5-4-10-29(15)28-19(25-18)17(31-20(30)21(2,3)23)13-6-8-14(22)9-7-13/h4-11,17H,23H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyLUJQERARVSOOMO-UHFFFAOYSA-N
XLogP3.01
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate?
The IUPAC name of [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate (CID 58494372) is [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate.
What is the SMILES notation for [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate?
The canonical SMILES for [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate is Cc1cc(Nc2nc(C(OC(=O)C(C)(C)N)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate?
The InChIKey is LUJQERARVSOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-12-11-16(27-26-12)24-18-15-5-4-10-29(15)28-19(25-18)17(31-20(30)21(2,3)23)13-6-8-14(22)9-7-13/h4-11,17H,23H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate?
[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate has a molecular weight of 423.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 58494372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).