2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C15H16FN5O — CID 67116173

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC2CNCC2C1
InChIInChI=1S/C15H16FN5O/c16-12-2-1-3-13(21-18-4-5-19-21)14(12)15(22)20-8-10-6-17-7-11(10)9-20/h1-5,10-11,17H,6-9H2
InChIKeyBQNSPEXGQDYWAJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.70
Rot. Bonds2

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 67116173) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID67116173
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC2CNCC2C1
InChIInChI=1S/C15H16FN5O/c16-12-2-1-3-13(21-18-4-5-19-21)14(12)15(22)20-8-10-6-17-7-11(10)9-20/h1-5,10-11,17H,6-9H2
InChIKeyBQNSPEXGQDYWAJ-UHFFFAOYSA-N
XLogP0.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

2-[5-{[2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-6-methylpyrimidin-4-ol
CID 136321273
US9586962, Example 252
CID 77283343
US11059828, Example 252
CID 77458335
4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1H-1,3,5-triazin-2-one
CID 136321270
(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl(3-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086539
(1S,6R)-3,8-Diazabicyclo[4.2.0]octan-8-yl(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086546
(1S,6R)-3,8-Diazabicyclo[4.2.0]octan-8-yl(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086569
(1R,6S)-3,8-Diazabicyclo[4.2.0]octan-8-yl(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 67086872
2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 67116174
5-(2-Fluoro-6-[1,2,3]triazol-2-yl-benzoyl)-hexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester
CID 67116196
Tert-butyl 5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 67116197
(5-Fluoro-2-[1,2,3]triazol-2-yl-phenyl)-(hexahydro-pyrrolo[3,4-c]pyrrol-2-yl)-methanone
CID 67116387

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 67116173) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is O=C(c1c(F)cccc1-n1nccn1)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is BQNSPEXGQDYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c16-12-2-1-3-13(21-18-4-5-19-21)14(12)15(22)20-8-10-6-17-7-11(10)9-20/h1-5,10-11,17H,6-9H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 301.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).