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

C15H14FN5O — CID 67116174

IUPAC2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC2=CNCC2C1
InChIInChI=1S/C15H14FN5O/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/h1-6,11,17H,7-9H2
InChIKeyQDUSOADGQLWPBR-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.97
Rot. Bonds2

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

2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 67116174) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID67116174
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC2=CNCC2C1
InChIInChI=1S/C15H14FN5O/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/h1-6,11,17H,7-9H2
InChIKeyQDUSOADGQLWPBR-UHFFFAOYSA-N
XLogP0.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-3-carbonitrile
CID 145996375
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
(R)-(7-Methyl-1,4-diazepan-1-YL)(5-methyl-2-(2H-1,2,3-triazol-2-YL)phenyl)methanone
CID 58386835
(4-fluorophenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124759379
(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-Fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)(hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methanone
CID 67116173

Frequently Asked Questions

What is the IUPAC name of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 67116174) is 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is O=C(c1c(F)cccc1-n1nccn1)N1CC2=CNCC2C1.
What is the InChIKey of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is QDUSOADGQLWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/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/h1-6,11,17H,7-9H2.
What are the key properties of 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 299.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67116174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).