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

C17H16FN3OS — CID 67116296

IUPAC2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC3=CNCC3C2)c(-c2ccccc2F)s1
InChIInChI=1S/C17H16FN3OS/c1-10-20-15(16(23-10)13-4-2-3-5-14(13)18)17(22)21-8-11-6-19-7-12(11)9-21/h2-6,12,19H,7-9H2,1H3
InChIKeyFKKDTMUODZHYBI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.82
Rot. Bonds2

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

2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67116296) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67116296
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC3=CNCC3C2)c(-c2ccccc2F)s1
InChIInChI=1S/C17H16FN3OS/c1-10-20-15(16(23-10)13-4-2-3-5-14(13)18)17(22)21-8-11-6-19-7-12(11)9-21/h2-6,12,19H,7-9H2,1H3
InChIKeyFKKDTMUODZHYBI-UHFFFAOYSA-N
XLogP2.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67116296) is 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC3=CNCC3C2)c(-c2ccccc2F)s1.
What is the InChIKey of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is FKKDTMUODZHYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-10-20-15(16(23-10)13-4-2-3-5-14(13)18)17(22)21-8-11-6-19-7-12(11)9-21/h2-6,12,19H,7-9H2,1H3.
What are the key properties of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 329.40 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67116296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).