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

C20H28F6N4O5 — CID 155831431

IUPAC(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3CC2CCOC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-18-9-14(8-17-18)11-20-6-3-15-16(20)2-5-19(15)10-13-4-7-21-12-13;2*3-2(4,5)1(6)7/h8-9,13,15-16H,2-7,10-12H2,1H3;2*(H,6,7)/t13?,15-,16+;;/m1../s1
InChIKeyDHDULOJPLXYVQW-DZMRRFJYSA-N
MW518.46 g/mol
LogP2.37
Rot. Bonds4

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

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831431) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831431
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3CC2CCOC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-18-9-14(8-17-18)11-20-6-3-15-16(20)2-5-19(15)10-13-4-7-21-12-13;2*3-2(4,5)1(6)7/h8-9,13,15-16H,2-7,10-12H2,1H3;2*(H,6,7)/t13?,15-,16+;;/m1../s1
InChIKeyDHDULOJPLXYVQW-DZMRRFJYSA-N
XLogP2.37
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-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-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155831431) is (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-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-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3CC2CCOC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHDULOJPLXYVQW-DZMRRFJYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-18-9-14(8-17-18)11-20-6-3-15-16(20)2-5-19(15)10-13-4-7-21-12-13;2*3-2(4,5)1(6)7/h8-9,13,15-16H,2-7,10-12H2,1H3;2*(H,6,7)/t13?,15-,16+;;/m1../s1.
What are the key properties of (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).