tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate

C21H20ClFN6O3 — CID 118446110

IUPACtert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)n1
InChIInChI=1S/C21H20ClFN6O3/c1-21(2,3)32-20(31)27-11-12(10-24)9-14(27)18-26-28-8-7-13(22)17(28)19(30)29(18)16-6-4-5-15(23)25-16/h4-8,12,14H,9,11H2,1-3H3/t12-,14+/m1/s1
InChIKeyUAPUEOTXDFNNFK-OCCSQVGLSA-N
MW458.88 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate (PubChem CID 118446110) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
PubChem CID118446110
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Nametert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)n1
InChIInChI=1S/C21H20ClFN6O3/c1-21(2,3)32-20(31)27-11-12(10-24)9-14(27)18-26-28-8-7-13(22)17(28)19(30)29(18)16-6-4-5-15(23)25-16/h4-8,12,14H,9,11H2,1-3H3/t12-,14+/m1/s1
InChIKeyUAPUEOTXDFNNFK-OCCSQVGLSA-N
XLogP3.49
TPSA105.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate (CID 118446110) is tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)n1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
The InChIKey is UAPUEOTXDFNNFK-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-21(2,3)32-20(31)27-11-12(10-24)9-14(27)18-26-28-8-7-13(22)17(28)19(30)29(18)16-6-4-5-15(23)25-16/h4-8,12,14H,9,11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate has a molecular weight of 458.88 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 118446110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).