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

C20H26F6N4O4 — CID 155823548

IUPAC(3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4.2C2HF3O2/c1-2-12-9-17-16(18-10-12)20-8-6-14-15(20)5-7-19(14)11-13-3-4-13;2*3-2(4,5)1(6)7/h9-10,13-15H,2-8,11H2,1H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyBLUWERGEBRNQOD-FZMMWMHASA-N
MW500.44 g/mol
LogP3.37
Rot. Bonds4

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

(3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823548) has the molecular formula C20H26F6N4O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-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-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823548
Molecular FormulaC20H26F6N4O4
Molecular Weight500.44 g/mol
Exact Mass500.19
IUPAC Name(3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4.2C2HF3O2/c1-2-12-9-17-16(18-10-12)20-8-6-14-15(20)5-7-19(14)11-13-3-4-13;2*3-2(4,5)1(6)7/h9-10,13-15H,2-8,11H2,1H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyBLUWERGEBRNQOD-FZMMWMHASA-N
XLogP3.37
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-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-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155823548) is (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-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-(cyclopropylmethyl)-4-(5-ethylpyrimidin-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-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BLUWERGEBRNQOD-FZMMWMHASA-N. The full InChI is InChI=1S/C16H24N4.2C2HF3O2/c1-2-12-9-17-16(18-10-12)20-8-6-14-15(20)5-7-19(14)11-13-3-4-13;2*3-2(4,5)1(6)7/h9-10,13-15H,2-8,11H2,1H3;2*(H,6,7)/t14-,15+;;/m0../s1.
What are the key properties of (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).