(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

C18H24F3N5O3 — CID 127022063

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C16H23N5O.C2HF3O2/c22-15-14-12-21(16-17-4-3-5-18-16)11-13(14)10-20(15)9-8-19-6-1-2-7-19;3-2(4,5)1(6)7/h3-5,13-14H,1-2,6-12H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyYKMWOMNWXZQNMP-DFQHDRSWSA-N
MW415.42 g/mol
LogP1.10
Rot. Bonds4

About (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

(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 (PubChem CID 127022063) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127022063
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C16H23N5O.C2HF3O2/c22-15-14-12-21(16-17-4-3-5-18-16)11-13(14)10-20(15)9-8-19-6-1-2-7-19;3-2(4,5)1(6)7/h3-5,13-14H,1-2,6-12H2;(H,6,7)/t13-,14+;/m1./s1
InChIKeyYKMWOMNWXZQNMP-DFQHDRSWSA-N
XLogP1.10
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1CCN1CCCC1.
What is the InChIKey of (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?
The InChIKey is YKMWOMNWXZQNMP-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H23N5O.C2HF3O2/c22-15-14-12-21(16-17-4-3-5-18-16)11-13(14)10-20(15)9-8-19-6-1-2-7-19;3-2(4,5)1(6)7/h3-5,13-14H,1-2,6-12H2;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 415.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127022063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).