tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate

C22H24ClFN4O3 — CID 90064270

IUPACtert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@@H](c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H24ClFN4O3/c1-13-10-17(26(12-13)21(30)31-22(2,3)4)19-25-27-9-8-16(23)18(27)20(29)28(19)15-7-5-6-14(24)11-15/h5-9,11,13,17H,10,12H2,1-4H3/t13?,17-/m0/s1
InChIKeyPLXHFYLOJYHQLC-RUINGEJQSA-N
MW446.91 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 90064270) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate
PubChem CID90064270
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Nametert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@@H](c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H24ClFN4O3/c1-13-10-17(26(12-13)21(30)31-22(2,3)4)19-25-27-9-8-16(23)18(27)20(29)28(19)15-7-5-6-14(24)11-15/h5-9,11,13,17H,10,12H2,1-4H3/t13?,17-/m0/s1
InChIKeyPLXHFYLOJYHQLC-RUINGEJQSA-N
XLogP4.60
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 90064270) is tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate is CC1C[C@@H](c2nn3ccc(Cl)c3c(=O)n2-c2cccc(F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is PLXHFYLOJYHQLC-RUINGEJQSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-13-10-17(26(12-13)21(30)31-22(2,3)4)19-25-27-9-8-16(23)18(27)20(29)28(19)15-7-5-6-14(24)11-15/h5-9,11,13,17H,10,12H2,1-4H3/t13?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90064270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).