2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C18H17FN4O3 — CID 175793723

IUPAC2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CN(C(=O)c3c(F)cccc3-c3ncccn3)CC2C1
InChIInChI=1S/C18H17FN4O3/c19-14-4-1-3-13(16-20-5-2-6-21-16)15(14)17(24)22-7-11-9-23(18(25)26)10-12(11)8-22/h1-6,11-12H,7-10H2,(H,25,26)
InChIKeyHMVBMSVPRPFVJS-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.96
Rot. Bonds2

About 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 175793723) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID175793723
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1CC2CN(C(=O)c3c(F)cccc3-c3ncccn3)CC2C1
InChIInChI=1S/C18H17FN4O3/c19-14-4-1-3-13(16-20-5-2-6-21-16)15(14)17(24)22-7-11-9-23(18(25)26)10-12(11)8-22/h1-6,11-12H,7-10H2,(H,25,26)
InChIKeyHMVBMSVPRPFVJS-UHFFFAOYSA-N
XLogP1.96
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 175793723) is 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is O=C(O)N1CC2CN(C(=O)c3c(F)cccc3-c3ncccn3)CC2C1.
What is the InChIKey of 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is HMVBMSVPRPFVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-14-4-1-3-13(16-20-5-2-6-21-16)15(14)17(24)22-7-11-9-23(18(25)26)10-12(11)8-22/h1-6,11-12H,7-10H2,(H,25,26).
What are the key properties of 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 356.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 175793723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).