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

C20H28F3N3O6 — CID 171694401

IUPAC(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2OC)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-23-11-9-19-17(22)16-6-5-14-15(25-16)7-10-21(14)12-13-4-3-8-20-18(13)24-2;3-2(4,5)1(6)7/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyIIOXFBQFJAHCOF-UDHFTORSSA-N
MW463.45 g/mol
LogP1.61
Rot. Bonds7

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

(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171694401) has the molecular formula C20H28F3N3O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171694401
Molecular FormulaC20H28F3N3O6
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Name(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2OC)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-23-11-9-19-17(22)16-6-5-14-15(25-16)7-10-21(14)12-13-4-3-8-20-18(13)24-2;3-2(4,5)1(6)7/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyIIOXFBQFJAHCOF-UDHFTORSSA-N
XLogP1.61
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.61
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)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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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Related Compounds

(2S,3aR,6aR)-N-(2-methoxyethyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829873
(2R,3aS,6aS)-N-(2-methoxyethyl)-4-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862683
(3aR,5R,7aR)-N-methyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171693351
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155841576
(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823876
(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155839108
(3aR,5R,7aR)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023553
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155834873
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021654
(2S,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461058

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 171694401) is (3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2OC)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIOXFBQFJAHCOF-UDHFTORSSA-N. The full InChI is InChI=1S/C18H27N3O4.C2HF3O2/c1-23-11-9-19-17(22)16-6-5-14-15(25-16)7-10-21(14)12-13-4-3-8-20-18(13)24-2;3-2(4,5)1(6)7/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H,19,22);(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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 463.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-(2-methoxyethyl)-1-[(2-methoxy-3-pyridinyl)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 171694401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).