[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C21H20FN5OS — CID 146080695

IUPAC[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCc1nc(-c2ccccc2F)sc1C(=O)N1CC2CN(c3cnccn3)CC2C1
InChIInChI=1S/C21H20FN5OS/c1-13-19(29-20(25-13)16-4-2-3-5-17(16)22)21(28)27-11-14-9-26(10-15(14)12-27)18-8-23-6-7-24-18/h2-8,14-15H,9-12H2,1H3
InChIKeyDNYKLYLNQSSLLR-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.26
Rot. Bonds3

About [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 146080695) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID146080695
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCc1nc(-c2ccccc2F)sc1C(=O)N1CC2CN(c3cnccn3)CC2C1
InChIInChI=1S/C21H20FN5OS/c1-13-19(29-20(25-13)16-4-2-3-5-17(16)22)21(28)27-11-14-9-26(10-15(14)12-27)18-8-23-6-7-24-18/h2-8,14-15H,9-12H2,1H3
InChIKeyDNYKLYLNQSSLLR-UHFFFAOYSA-N
XLogP3.26
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 146080695) is [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is Cc1nc(-c2ccccc2F)sc1C(=O)N1CC2CN(c3cnccn3)CC2C1.
What is the InChIKey of [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is DNYKLYLNQSSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-13-19(29-20(25-13)16-4-2-3-5-17(16)22)21(28)27-11-14-9-26(10-15(14)12-27)18-8-23-6-7-24-18/h2-8,14-15H,9-12H2,1H3.
What are the key properties of [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 146080695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).