tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C23H26F5N5O4 — CID 142587483

IUPACtert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C23H26F5N5O4/c1-22(2,3)37-21(36)31-11-17(19(34)30-7-6-14(24)10-30)33-18(12-31)29-32(20(33)35)9-13-4-5-16(25)15(8-13)23(26,27)28/h4-5,8,14,17H,6-7,9-12H2,1-3H3/t14-,17?/m0/s1
InChIKeyFWPYOUADGNRMOD-MBIQTGHCSA-N
MW531.48 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 142587483) has the molecular formula C23H26F5N5O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID142587483
Molecular FormulaC23H26F5N5O4
Molecular Weight531.48 g/mol
Exact Mass531.19
IUPAC Nametert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C23H26F5N5O4/c1-22(2,3)37-21(36)31-11-17(19(34)30-7-6-14(24)10-30)33-18(12-31)29-32(20(33)35)9-13-4-5-16(25)15(8-13)23(26,27)28/h4-5,8,14,17H,6-7,9-12H2,1-3H3/t14-,17?/m0/s1
InChIKeyFWPYOUADGNRMOD-MBIQTGHCSA-N
XLogP3.11
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 142587483) is tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1Cc2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1.
What is the InChIKey of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is FWPYOUADGNRMOD-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H26F5N5O4/c1-22(2,3)37-21(36)31-11-17(19(34)30-7-6-14(24)10-30)33-18(12-31)29-32(20(33)35)9-13-4-5-16(25)15(8-13)23(26,27)28/h4-5,8,14,17H,6-7,9-12H2,1-3H3/t14-,17?/m0/s1.
What are the key properties of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 142587483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).