5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H17F3N4O3 — CID 155829635

IUPAC5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C2CN(c3ncccn3)CC2CN1c1ccccc1
InChIInChI=1S/C16H16N4O.C2HF3O2/c21-15-14-11-19(16-17-7-4-8-18-16)9-12(14)10-20(15)13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-8,12,14H,9-11H2;(H,6,7)
InChIKeyYKLNQZLCEADDMT-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.21
Rot. Bonds2

About 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155829635) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155829635
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C2CN(c3ncccn3)CC2CN1c1ccccc1
InChIInChI=1S/C16H16N4O.C2HF3O2/c21-15-14-11-19(16-17-7-4-8-18-16)9-12(14)10-20(15)13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-8,12,14H,9-11H2;(H,6,7)
InChIKeyYKLNQZLCEADDMT-UHFFFAOYSA-N
XLogP2.21
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
CID 166636364
1-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
CID 166635881
(3aR,6aS)-2-(pyridin-4-ylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376750
(3aR,6aS)-2-benzyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401816
(3aR,6aS)-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507664
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507727
1-[3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-one
CID 166630444
1-Methyl-4-pyridin-4-yl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744810
7-(Pyridin-2-ylmethyl)-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745453
7-(Pyridin-3-ylmethyl)-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 118746768
(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125251668
(3aR,6aS)-2-(pyridin-4-ylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 127021661

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155829635) is 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C2CN(c3ncccn3)CC2CN1c1ccccc1.
What is the InChIKey of 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YKLNQZLCEADDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C2HF3O2/c21-15-14-11-19(16-17-7-4-8-18-16)9-12(14)10-20(15)13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-8,12,14H,9-11H2;(H,6,7).
What are the key properties of 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 394.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).