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

C22H29F9N4O7 — CID 155853550

IUPAC(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.3C2HF3O2/c1-18-11-13(10-17-18)12-19-6-2-16-15(19)3-7-20(16)14-4-8-21-9-5-14;3*3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;3*(H,6,7)/t15-,16+;;;/m0.../s1
InChIKeyBGANQPBOWZEHKX-NYVNNJFHSA-N
MW632.48 g/mol
LogP3.15
Rot. Bonds3

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

(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155853550) has the molecular formula C22H29F9N4O7 and a molecular weight of 632.48 g/mol. Its IUPAC name is (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155853550
Molecular FormulaC22H29F9N4O7
Molecular Weight632.48 g/mol
Exact Mass632.19
IUPAC Name(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.3C2HF3O2/c1-18-11-13(10-17-18)12-19-6-2-16-15(19)3-7-20(16)14-4-8-21-9-5-14;3*3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;3*(H,6,7)/t15-,16+;;;/m0.../s1
InChIKeyBGANQPBOWZEHKX-NYVNNJFHSA-N
XLogP3.15
TPSA145.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155853550) is (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BGANQPBOWZEHKX-NYVNNJFHSA-N. The full InChI is InChI=1S/C16H26N4O.3C2HF3O2/c1-18-11-13(10-17-18)12-19-6-2-16-15(19)3-7-20(16)14-4-8-21-9-5-14;3*3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;3*(H,6,7)/t15-,16+;;;/m0.../s1.
What are the key properties of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 632.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).