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

C17H18FN3OS — CID 67116295

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC3CNCC3C2)c(-c2ccccc2F)s1
InChIInChI=1S/C17H18FN3OS/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/h2-5,11-12,19H,6-9H2,1H3
InChIKeyJCINEYKFALPOJC-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.55
Rot. Bonds2

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67116295) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67116295
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC3CNCC3C2)c(-c2ccccc2F)s1
InChIInChI=1S/C17H18FN3OS/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/h2-5,11-12,19H,6-9H2,1H3
InChIKeyJCINEYKFALPOJC-UHFFFAOYSA-N
XLogP2.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67116295) is 2,3,3a,4,6,6a-hexahydro-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 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC3CNCC3C2)c(-c2ccccc2F)s1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is JCINEYKFALPOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/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/h2-5,11-12,19H,6-9H2,1H3.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67116295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).