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

C15H18ClFN4O3 — CID 136934181

IUPACtert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C15H18ClFN4O3/c1-15(2,3)24-14(23)20-7-8(17)6-10(20)12-18-13(22)11-9(16)4-5-21(11)19-12/h4-5,8,10H,6-7H2,1-3H3,(H,18,19,22)/t8-,10-/m0/s1
InChIKeyWRECBYTVZCFXOA-WPRPVWTQSA-N
MW356.79 g/mol
LogP2.70
Rot. Bonds1

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

tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 136934181) has the molecular formula C15H18ClFN4O3 and a molecular weight of 356.79 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID136934181
Molecular FormulaC15H18ClFN4O3
Molecular Weight356.79 g/mol
Exact Mass356.11
IUPAC Nametert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C15H18ClFN4O3/c1-15(2,3)24-14(23)20-7-8(17)6-10(20)12-18-13(22)11-9(16)4-5-21(11)19-12/h4-5,8,10H,6-7H2,1-3H3,(H,18,19,22)/t8-,10-/m0/s1
InChIKeyWRECBYTVZCFXOA-WPRPVWTQSA-N
XLogP2.70
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 71977479
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514467
tert-butyl N-[(2S)-1-[[3-chloro-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
CID 89842254
tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
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
(2S,4S)-tert-butyl 2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydro pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-cyanopyrrolidine-1-carboxylate
CID 118433645
Tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 118433659
(2S,4R)-tert-butyl 2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 118433660
2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445950
5-Chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445951
5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445975
tert-Butyl (2S,4S)-2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 118446111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate (CID 136934181) is tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1c1nn2ccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is WRECBYTVZCFXOA-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H18ClFN4O3/c1-15(2,3)24-14(23)20-7-8(17)6-10(20)12-18-13(22)11-9(16)4-5-21(11)19-12/h4-5,8,10H,6-7H2,1-3H3,(H,18,19,22)/t8-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 356.79 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 136934181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).