1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one

C13H15F3N4O — CID 97457965

IUPAC1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)4-11(21)19-5-9-7-20(8-10(9)6-19)12-17-2-1-3-18-12/h1-3,9-10H,4-8H2/t9-,10+
InChIKeyPBTLORBAPWLEKJ-AOOOYVTPSA-N
MW300.28 g/mol
LogP1.32
Rot. Bonds2

About 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one

1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 97457965) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one
PubChem CID97457965
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)4-11(21)19-5-9-7-20(8-10(9)6-19)12-17-2-1-3-18-12/h1-3,9-10H,4-8H2/t9-,10+
InChIKeyPBTLORBAPWLEKJ-AOOOYVTPSA-N
XLogP1.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

(3aR,6aS)-5-(2-methoxyethyl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507505
(3aR,6aS)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507554
(3aR,6aS)-5-(cyclopropylmethyl)-2-(5-fluoropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507555
(3aR,6aS)-2-pyrimidin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507574
2-{4-[1-(4,4,4-Trifluorobutanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45224737
2-{4-[1-(3,3,3-Trifluoropropanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45227957
(3aR,6aS)-2-pyrimidin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022063
5-[5-(Trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 153960173
2,2,2-Trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone
CID 157122058
2,2,2-Trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone
CID 157273218
2,2,2-Trifluoro-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
CID 158364444
1-[3-[Difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
CID 159429603

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one (CID 97457965) is 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is PBTLORBAPWLEKJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)4-11(21)19-5-9-7-20(8-10(9)6-19)12-17-2-1-3-18-12/h1-3,9-10H,4-8H2/t9-,10+.
What are the key properties of 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one?
1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 300.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 97457965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).