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

C22H24FN7O2 — CID 45107895

IUPAC[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-methyl-2-(methylamino)propanoate
SMILESCNC(C)(C)C(=O)OC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H24FN7O2/c1-13-12-17(28-27-13)25-19-16-6-5-11-30(16)29-20(26-19)18(14-7-9-15(23)10-8-14)32-21(31)22(2,3)24-4/h5-12,18,24H,1-4H3,(H2,25,26,27,28,29)
InChIKeyYAEOVSUJKCPYIW-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.27
Rot. Bonds7

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

[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-methyl-2-(methylamino)propanoate (PubChem CID 45107895) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 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-methyl-2-(methylamino)propanoate.

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-methyl-2-(methylamino)propanoate
PubChem CID45107895
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-methyl-2-(methylamino)propanoate
SMILESCNC(C)(C)C(=O)OC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H24FN7O2/c1-13-12-17(28-27-13)25-19-16-6-5-11-30(16)29-20(26-19)18(14-7-9-15(23)10-8-14)32-21(31)22(2,3)24-4/h5-12,18,24H,1-4H3,(H2,25,26,27,28,29)
InChIKeyYAEOVSUJKCPYIW-UHFFFAOYSA-N
XLogP3.27
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.27
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-methyl-2-(methylamino)propanoate 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-methyl-2-(methylamino)propanoate?
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-methyl-2-(methylamino)propanoate (CID 45107895) is [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-methyl-2-(methylamino)propanoate.
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-methyl-2-(methylamino)propanoate?
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-methyl-2-(methylamino)propanoate is CNC(C)(C)C(=O)OC(c1ccc(F)cc1)c1nc(Nc2cc(C)[nH]n2)c2cccn2n1.
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-methyl-2-(methylamino)propanoate?
The InChIKey is YAEOVSUJKCPYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-13-12-17(28-27-13)25-19-16-6-5-11-30(16)29-20(26-19)18(14-7-9-15(23)10-8-14)32-21(31)22(2,3)24-4/h5-12,18,24H,1-4H3,(H2,25,26,27,28,29).
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-methyl-2-(methylamino)propanoate?
[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-methyl-2-(methylamino)propanoate has a molecular weight of 437.48 g/mol, XLogP of 3.27, 7 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-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 45107895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).