(2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H23F3N2O4S — CID 155824257

IUPAC(2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(17-13-1-2-13)14-7-12-3-5-18(9-15(12)20-14)8-11-4-6-21-10-11;3-2(4,5)1(6)7/h4,6,10,12-15H,1-3,5,7-9H2,(H,17,19);(H,6,7)/t12-,14-,15-;/m0./s1
InChIKeyGUEMYVYEARXIKT-XJPBFQKESA-N
MW420.45 g/mol
LogP2.64
Rot. Bonds4

About (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824257) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824257
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name(2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(17-13-1-2-13)14-7-12-3-5-18(9-15(12)20-14)8-11-4-6-21-10-11;3-2(4,5)1(6)7/h4,6,10,12-15H,1-3,5,7-9H2,(H,17,19);(H,6,7)/t12-,14-,15-;/m0./s1
InChIKeyGUEMYVYEARXIKT-XJPBFQKESA-N
XLogP2.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155824257) is (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-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 (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GUEMYVYEARXIKT-XJPBFQKESA-N. The full InChI is InChI=1S/C16H22N2O2S.C2HF3O2/c19-16(17-13-1-2-13)14-7-12-3-5-18(9-15(12)20-14)8-11-4-6-21-10-11;3-2(4,5)1(6)7/h4,6,10,12-15H,1-3,5,7-9H2,(H,17,19);(H,6,7)/t12-,14-,15-;/m0./s1.
What are the key properties of (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-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 420.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N-cyclopropyl-6-(thiophen-3-ylmethyl)-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 155824257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).