1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C21H27N5O3 — CID 95833815

IUPAC1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)c2c(C)oc3c2CCCC3)C1
InChIInChI=1S/C21H27N5O3/c1-13-19(15-6-3-4-8-17(15)29-13)21(28)25-9-5-7-16(25)20-23-22-18-12-24(14(2)27)10-11-26(18)20/h16H,3-12H2,1-2H3/t16-/m0/s1
InChIKeyKZFQIEOEBQYFHU-INIZCTEOSA-N
MW397.48 g/mol
LogP2.40
Rot. Bonds2

About 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 95833815) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID95833815
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)c2c(C)oc3c2CCCC3)C1
InChIInChI=1S/C21H27N5O3/c1-13-19(15-6-3-4-8-17(15)29-13)21(28)25-9-5-7-16(25)20-23-22-18-12-24(14(2)27)10-11-26(18)20/h16H,3-12H2,1-2H3/t16-/m0/s1
InChIKeyKZFQIEOEBQYFHU-INIZCTEOSA-N
XLogP2.40
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone with MolForge

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Related Compounds

[3-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 95833898
1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95833825
1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 92623782
[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 110104485
1-[2-[7-(2-methoxy-3-methylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 110263593
(E)-1-[2-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 175655514
(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(2S)-2-(7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]methanone
CID 92625003
[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 95835410
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
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
(Z)-3-cyclopropyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 94650590

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 95833815) is 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CC(=O)N1CCn2c(nnc2[C@@H]2CCCN2C(=O)c2c(C)oc3c2CCCC3)C1.
What is the InChIKey of 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is KZFQIEOEBQYFHU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-19(15-6-3-4-8-17(15)29-13)21(28)25-9-5-7-16(25)20-23-22-18-12-24(14(2)27)10-11-26(18)20/h16H,3-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-1-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 95833815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).