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

C20H20FN7O2 — CID 45107892

IUPAC[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] (2S)-2-aminopropanoate
SMILESCc1cc(Nc2nc(C(OC(=O)[C@H](C)N)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C20H20FN7O2/c1-11-10-16(26-25-11)23-18-15-4-3-9-28(15)27-19(24-18)17(30-20(29)12(2)22)13-5-7-14(21)8-6-13/h3-10,12,17H,22H2,1-2H3,(H2,23,24,25,26,27)/t12-,17?/m0/s1
InChIKeyDJQJQEXLUJWZTA-WHUIICBVSA-N
MW409.43 g/mol
LogP2.62
Rot. Bonds6

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

[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] (2S)-2-aminopropanoate (PubChem CID 45107892) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 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] (2S)-2-aminopropanoate.

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] (2S)-2-aminopropanoate
PubChem CID45107892
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] (2S)-2-aminopropanoate
SMILESCc1cc(Nc2nc(C(OC(=O)[C@H](C)N)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C20H20FN7O2/c1-11-10-16(26-25-11)23-18-15-4-3-9-28(15)27-19(24-18)17(30-20(29)12(2)22)13-5-7-14(21)8-6-13/h3-10,12,17H,22H2,1-2H3,(H2,23,24,25,26,27)/t12-,17?/m0/s1
InChIKeyDJQJQEXLUJWZTA-WHUIICBVSA-N
XLogP2.62
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.62
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] (2S)-2-aminopropanoate 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] (2S)-2-aminopropanoate?
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] (2S)-2-aminopropanoate (CID 45107892) is [(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] (2S)-2-aminopropanoate.
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] (2S)-2-aminopropanoate?
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] (2S)-2-aminopropanoate is Cc1cc(Nc2nc(C(OC(=O)[C@H](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] (2S)-2-aminopropanoate?
The InChIKey is DJQJQEXLUJWZTA-WHUIICBVSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-11-10-16(26-25-11)23-18-15-4-3-9-28(15)27-19(24-18)17(30-20(29)12(2)22)13-5-7-14(21)8-6-13/h3-10,12,17H,22H2,1-2H3,(H2,23,24,25,26,27)/t12-,17?/m0/s1.
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] (2S)-2-aminopropanoate?
[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] (2S)-2-aminopropanoate has a molecular weight of 409.43 g/mol, XLogP of 2.62, 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] (2S)-2-aminopropanoate is sourced from PubChem (CID 45107892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).