(3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155839415

IUPAC(3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@H]2CO[C@@H]3CN(C4CCOCC4)C[C@H]23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-12-6-20-13(7-19-12)8-21-18(23)16-11-25-17-10-22(9-15(16)17)14-2-4-24-5-3-14;3-2(4,5)1(6)7/h6-7,14-17H,2-5,8-11H2,1H3,(H,21,23);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyHWSIBFOXCCVAQJ-UNLWNTODSA-N
MW460.45 g/mol
LogP1.16
Rot. Bonds4

About (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

(3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839415) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839415
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name(3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@H]2CO[C@@H]3CN(C4CCOCC4)C[C@H]23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-12-6-20-13(7-19-12)8-21-18(23)16-11-25-17-10-22(9-15(16)17)14-2-4-24-5-3-14;3-2(4,5)1(6)7/h6-7,14-17H,2-5,8-11H2,1H3,(H,21,23);(H,6,7)/t15-,16+,17-;/m1./s1
InChIKeyHWSIBFOXCCVAQJ-UNLWNTODSA-N
XLogP1.16
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155839415) is (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(CNC(=O)[C@H]2CO[C@@H]3CN(C4CCOCC4)C[C@H]23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWSIBFOXCCVAQJ-UNLWNTODSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-12-6-20-13(7-19-12)8-21-18(23)16-11-25-17-10-22(9-15(16)17)14-2-4-24-5-3-14;3-2(4,5)1(6)7/h6-7,14-17H,2-5,8-11H2,1H3,(H,21,23);(H,6,7)/t15-,16+,17-;/m1./s1.
What are the key properties of (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).