2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C18H21FN4OS — CID 131681816

IUPAC2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCc1nc(CN2CC3CN(C(=O)Cc4ccc(F)cn4)CC3C2)cs1
InChIInChI=1S/C18H21FN4OS/c1-12-21-17(11-25-12)10-22-6-13-8-23(9-14(13)7-22)18(24)4-16-3-2-15(19)5-20-16/h2-3,5,11,13-14H,4,6-10H2,1H3
InChIKeyPDGNFFFBYVXLMH-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.12
Rot. Bonds4

About 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 131681816) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID131681816
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCc1nc(CN2CC3CN(C(=O)Cc4ccc(F)cn4)CC3C2)cs1
InChIInChI=1S/C18H21FN4OS/c1-12-21-17(11-25-12)10-22-6-13-8-23(9-14(13)7-22)18(24)4-16-3-2-15(19)5-20-16/h2-3,5,11,13-14H,4,6-10H2,1H3
InChIKeyPDGNFFFBYVXLMH-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 131681816) is 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is Cc1nc(CN2CC3CN(C(=O)Cc4ccc(F)cn4)CC3C2)cs1.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is PDGNFFFBYVXLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-12-21-17(11-25-12)10-22-6-13-8-23(9-14(13)7-22)18(24)4-16-3-2-15(19)5-20-16/h2-3,5,11,13-14H,4,6-10H2,1H3.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 360.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 131681816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).