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

C22H25F5N6O4 — CID 142587514

IUPACtert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(Cc3ccnc(C(F)(F)F)c3F)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C22H25F5N6O4/c1-21(2,3)37-20(36)31-10-14(18(34)30-7-5-13(23)9-30)33-15(11-31)29-32(19(33)35)8-12-4-6-28-17(16(12)24)22(25,26)27/h4,6,13-14H,5,7-11H2,1-3H3/t13-,14?/m0/s1
InChIKeyBKEZUZQYOKUNFD-LSLKUGRBSA-N
MW532.47 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 142587514) has the molecular formula C22H25F5N6O4 and a molecular weight of 532.47 g/mol. Its IUPAC name is tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID142587514
Molecular FormulaC22H25F5N6O4
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Nametert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(Cc3ccnc(C(F)(F)F)c3F)c(=O)n2C(C(=O)N2CC[C@H](F)C2)C1
InChIInChI=1S/C22H25F5N6O4/c1-21(2,3)37-20(36)31-10-14(18(34)30-7-5-13(23)9-30)33-15(11-31)29-32(19(33)35)8-12-4-6-28-17(16(12)24)22(25,26)27/h4,6,13-14H,5,7-11H2,1-3H3/t13-,14?/m0/s1
InChIKeyBKEZUZQYOKUNFD-LSLKUGRBSA-N
XLogP2.51
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
CID 145399870
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
CID 122430367
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 166885100
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815520
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 142587514) is tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1Cc2nn(Cc3ccnc(C(F)(F)F)c3F)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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is BKEZUZQYOKUNFD-LSLKUGRBSA-N. The full InChI is InChI=1S/C22H25F5N6O4/c1-21(2,3)37-20(36)31-10-14(18(34)30-7-5-13(23)9-30)33-15(11-31)29-32(19(33)35)8-12-4-6-28-17(16(12)24)22(25,26)27/h4,6,13-14H,5,7-11H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 532.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 142587514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).