tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate

C15H18F2N4O3 — CID 136981288

IUPACtert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1nn2ccc(F)c2c(=O)[nH]1
InChIInChI=1S/C15H18F2N4O3/c1-15(2,3)24-14(23)20-7-8(16)6-10(20)12-18-13(22)11-9(17)4-5-21(11)19-12/h4-5,8,10H,6-7H2,1-3H3,(H,18,19,22)
InChIKeyIBKTVHIZTVGCOV-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.18
Rot. Bonds1

About tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 136981288) has the molecular formula C15H18F2N4O3 and a molecular weight of 340.33 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
PubChem CID136981288
Molecular FormulaC15H18F2N4O3
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Nametert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1nn2ccc(F)c2c(=O)[nH]1
InChIInChI=1S/C15H18F2N4O3/c1-15(2,3)24-14(23)20-7-8(16)6-10(20)12-18-13(22)11-9(17)4-5-21(11)19-12/h4-5,8,10H,6-7H2,1-3H3,(H,18,19,22)
InChIKeyIBKTVHIZTVGCOV-UHFFFAOYSA-N
XLogP2.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate (CID 136981288) is tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1c1nn2ccc(F)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is IBKTVHIZTVGCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3/c1-15(2,3)24-14(23)20-7-8(16)6-10(20)12-18-13(22)11-9(17)4-5-21(11)19-12/h4-5,8,10H,6-7H2,1-3H3,(H,18,19,22).
What are the key properties of tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-(5-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 136981288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).