(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O6 — CID 155830909

IUPAC(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.2C2HF3O2/c1-3-19-11-13-4-5-14-15(20-13)6-7-18(14)10-12-8-16-17(2)9-12;2*3-2(4,5)1(6)7/h8-9,13-15H,3-7,10-11H2,1-2H3;2*(H,6,7)/t13-,14-,15-;;/m0../s1
InChIKeyLCTZTZRBEVWYDB-VZXRKJOKSA-N
MW507.43 g/mol
LogP2.85
Rot. Bonds5

About (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830909) has the molecular formula C19H27F6N3O6 and a molecular weight of 507.43 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830909
Molecular FormulaC19H27F6N3O6
Molecular Weight507.43 g/mol
Exact Mass507.18
IUPAC Name(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.2C2HF3O2/c1-3-19-11-13-4-5-14-15(20-13)6-7-18(14)10-12-8-16-17(2)9-12;2*3-2(4,5)1(6)7/h8-9,13-15H,3-7,10-11H2,1-2H3;2*(H,6,7)/t13-,14-,15-;;/m0../s1
InChIKeyLCTZTZRBEVWYDB-VZXRKJOKSA-N
XLogP2.85
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[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,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155830909) is (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LCTZTZRBEVWYDB-VZXRKJOKSA-N. The full InChI is InChI=1S/C15H25N3O2.2C2HF3O2/c1-3-19-11-13-4-5-14-15(20-13)6-7-18(14)10-12-8-16-17(2)9-12;2*3-2(4,5)1(6)7/h8-9,13-15H,3-7,10-11H2,1-2H3;2*(H,6,7)/t13-,14-,15-;;/m0../s1.
What are the key properties of (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).