(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C18H24F6N4O4 — CID 155823917

IUPAC(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.2C2HF3O2/c1-11(2)10-17-8-4-13-12(17)5-9-18(13)14-15-6-3-7-16-14;2*3-2(4,5)1(6)7/h3,6-7,11-13H,4-5,8-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyPFCIKASTPMPNAU-CQSOCPNPSA-N
MW474.40 g/mol
LogP3.05
Rot. Bonds3

About (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823917) has the molecular formula C18H24F6N4O4 and a molecular weight of 474.40 g/mol. Its IUPAC name is (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823917
Molecular FormulaC18H24F6N4O4
Molecular Weight474.40 g/mol
Exact Mass474.17
IUPAC Name(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.2C2HF3O2/c1-11(2)10-17-8-4-13-12(17)5-9-18(13)14-15-6-3-7-16-14;2*3-2(4,5)1(6)7/h3,6-7,11-13H,4-5,8-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyPFCIKASTPMPNAU-CQSOCPNPSA-N
XLogP3.05
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155823917) is (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CC[C@@H]2[C@@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PFCIKASTPMPNAU-CQSOCPNPSA-N. The full InChI is InChI=1S/C14H22N4.2C2HF3O2/c1-11(2)10-17-8-4-13-12(17)5-9-18(13)14-15-6-3-7-16-14;2*3-2(4,5)1(6)7/h3,6-7,11-13H,4-5,8-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m0../s1.
What are the key properties of (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 474.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).