(3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 155848627

IUPAC(3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOCCN1CC[C@H]2O[C@@H](C(=O)NCc3cnc(C)cn3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-3-24-9-8-22-7-6-16-15(22)4-5-17(25-16)18(23)21-12-14-11-19-13(2)10-20-14;3-2(4,5)1(6)7/h10-11,15-17H,3-9,12H2,1-2H3,(H,21,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyWVDOMXAOOJZDMI-UATJXVQHSA-N
MW462.47 g/mol
LogP1.69
Rot. Bonds7

About (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155848627) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155848627
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name(3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOCCN1CC[C@H]2O[C@@H](C(=O)NCc3cnc(C)cn3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-3-24-9-8-22-7-6-16-15(22)4-5-17(25-16)18(23)21-12-14-11-19-13(2)10-20-14;3-2(4,5)1(6)7/h10-11,15-17H,3-9,12H2,1-2H3,(H,21,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyWVDOMXAOOJZDMI-UATJXVQHSA-N
XLogP1.69
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155848627) is (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CCOCCN1CC[C@H]2O[C@@H](C(=O)NCc3cnc(C)cn3)CC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WVDOMXAOOJZDMI-UATJXVQHSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-3-24-9-8-22-7-6-16-15(22)4-5-17(25-16)18(23)21-12-14-11-19-13(2)10-20-14;3-2(4,5)1(6)7/h10-11,15-17H,3-9,12H2,1-2H3,(H,21,23);(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).