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

C20H27F3N4O5 — CID 155839508

IUPAC(2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@H]3[C@H](CCN3C3CCOCC3)O2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-12-9-20-13(10-19-12)11-21-18(23)17-8-15-16(25-17)2-5-22(15)14-3-6-24-7-4-14;3-2(4,5)1(6)7/h9-10,14-17H,2-8,11H2,1H3,(H,21,23);(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyZVQWKABCIGAQTO-FRKSIBALSA-N
MW460.45 g/mol
LogP1.45
Rot. Bonds4

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

(2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839508) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839508
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name(2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@H]3[C@H](CCN3C3CCOCC3)O2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-12-9-20-13(10-19-12)11-21-18(23)17-8-15-16(25-17)2-5-22(15)14-3-6-24-7-4-14;3-2(4,5)1(6)7/h9-10,14-17H,2-8,11H2,1H3,(H,21,23);(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyZVQWKABCIGAQTO-FRKSIBALSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155839508) is (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(CNC(=O)[C@@H]2C[C@H]3[C@H](CCN3C3CCOCC3)O2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZVQWKABCIGAQTO-FRKSIBALSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-12-9-20-13(10-19-12)11-21-18(23)17-8-15-16(25-17)2-5-22(15)14-3-6-24-7-4-14;3-2(4,5)1(6)7/h9-10,14-17H,2-8,11H2,1H3,(H,21,23);(H,6,7)/t15-,16-,17-;/m0./s1.
What are the key properties of (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-[(5-methylpyrazin-2-yl)methyl]-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).