tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C22H28FN5O4 — CID 92623095

IUPACtert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)26-11-12-28-18(13-26)24-25-20(28)17-5-4-10-27(17)19(29)14-31-16-8-6-15(23)7-9-16/h6-9,17H,4-5,10-14H2,1-3H3/t17-/m0/s1
InChIKeyXHYISGRJPWTQCU-KRWDZBQOSA-N
MW445.50 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 92623095) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID92623095
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)COc2ccc(F)cc2)C1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)26-11-12-28-18(13-26)24-25-20(28)17-5-4-10-27(17)19(29)14-31-16-8-6-15(23)7-9-16/h6-9,17H,4-5,10-14H2,1-3H3/t17-/m0/s1
InChIKeyXHYISGRJPWTQCU-KRWDZBQOSA-N
XLogP2.91
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

1-[3-(1-acetylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenoxy)ethanone
CID 110263619
2-(2,4-difluorophenoxy)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]ethanone
CID 95833869
1-[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110263652
1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 95832888
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155
2-(4-fluorophenoxy)-1-[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623966
2-(4-fluorophenyl)-1-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 92640636
2-(4-fluorophenoxy)-1-[(3R)-3-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]ethanone
CID 95831047
1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
2-(2,6-dimethylphenoxy)-1-[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 110263634
6-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 125010069
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 92623095) is tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)COc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is XHYISGRJPWTQCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)26-11-12-28-18(13-26)24-25-20(28)17-5-4-10-27(17)19(29)14-31-16-8-6-15(23)7-9-16/h6-9,17H,4-5,10-14H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 92623095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).