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

C19H28F6N4O4 — CID 155829025

IUPAC(3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-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]1CCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4.2C2HF3O2/c1-12(2)9-18-6-4-15-14(18)5-7-19(15)11-13-8-16-17(3)10-13;2*3-2(4,5)1(6)7/h8,10,12,14-15H,4-7,9,11H2,1-3H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyUXHNXCXKOJRTIP-FZMMWMHASA-N
MW490.45 g/mol
LogP2.99
Rot. Bonds4

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

(3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829025) has the molecular formula C19H28F6N4O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829025
Molecular FormulaC19H28F6N4O4
Molecular Weight490.45 g/mol
Exact Mass490.20
IUPAC Name(3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-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]1CCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4.2C2HF3O2/c1-12(2)9-18-6-4-15-14(18)5-7-19(15)11-13-8-16-17(3)10-13;2*3-2(4,5)1(6)7/h8,10,12,14-15H,4-7,9,11H2,1-3H3;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyUXHNXCXKOJRTIP-FZMMWMHASA-N
XLogP2.99
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-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 (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155829025) is (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-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]1CCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UXHNXCXKOJRTIP-FZMMWMHASA-N. The full InChI is InChI=1S/C15H26N4.2C2HF3O2/c1-12(2)9-18-6-4-15-14(18)5-7-19(15)11-13-8-16-17(3)10-13;2*3-2(4,5)1(6)7/h8,10,12,14-15H,4-7,9,11H2,1-3H3;2*(H,6,7)/t14-,15+;;/m0../s1.
What are the key properties of (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).