5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C21H18F2N4O2S — CID 67206573

IUPAC5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESNC(=O)N1CC2=CN(Cc3ccc(Oc4nc5c(F)cccc5s4)cc3F)CC2C1
InChIInChI=1S/C21H18F2N4O2S/c22-16-2-1-3-18-19(16)25-21(30-18)29-15-5-4-12(17(23)6-15)7-26-8-13-10-27(20(24)28)11-14(13)9-26/h1-6,8,14H,7,9-11H2,(H2,24,28)
InChIKeyFAKGGYGSNOGFOV-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.08
Rot. Bonds4

About 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 67206573) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID67206573
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESNC(=O)N1CC2=CN(Cc3ccc(Oc4nc5c(F)cccc5s4)cc3F)CC2C1
InChIInChI=1S/C21H18F2N4O2S/c22-16-2-1-3-18-19(16)25-21(30-18)29-15-5-4-12(17(23)6-15)7-26-8-13-10-27(20(24)28)11-14(13)9-26/h1-6,8,14H,7,9-11H2,(H2,24,28)
InChIKeyFAKGGYGSNOGFOV-UHFFFAOYSA-N
XLogP4.08
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 67206573) is 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is NC(=O)N1CC2=CN(Cc3ccc(Oc4nc5c(F)cccc5s4)cc3F)CC2C1.
What is the InChIKey of 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is FAKGGYGSNOGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c22-16-2-1-3-18-19(16)25-21(30-18)29-15-5-4-12(17(23)6-15)7-26-8-13-10-27(20(24)28)11-14(13)9-26/h1-6,8,14H,7,9-11H2,(H2,24,28).
What are the key properties of 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 67206573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).