(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 155825063

IUPAC(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-19-9-12(8-18-19)10-20-5-3-13-7-14(23-15(13)11-20)16(21)17-4-6-22-2;3-2(4,5)1(6)7/h8-9,13-15H,3-7,10-11H2,1-2H3,(H,17,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyYNUZRJAWZFNLLY-ONAKXNSWSA-N
MW436.43 g/mol
LogP0.80
Rot. Bonds6

About (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155825063) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155825063
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC Name(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-19-9-12(8-18-19)10-20-5-3-13-7-14(23-15(13)11-20)16(21)17-4-6-22-2;3-2(4,5)1(6)7/h8-9,13-15H,3-7,10-11H2,1-2H3,(H,17,21);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyYNUZRJAWZFNLLY-ONAKXNSWSA-N
XLogP0.80
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743173
N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021544
(3aR,5R,7aR)-N-cyclopropyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127022152
(4aR,6S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127023863
2-[(1S,3aR,7aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 131682856
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824156
2-methoxy-N-[9-[(1-methylpyrazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155824194
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
N-[2-(dimethylamino)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155826459
N-[[(3S,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155826924
(3aR,5R,7aR)-N-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155828715
(2R,3aS,7aS)-N-cyclopropyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828764

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155825063) is (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YNUZRJAWZFNLLY-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c1-19-9-12(8-18-19)10-20-5-3-13-7-14(23-15(13)11-20)16(21)17-4-6-22-2;3-2(4,5)1(6)7/h8-9,13-15H,3-7,10-11H2,1-2H3,(H,17,21);(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).