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

C18H23F3N2O4S — CID 155825055

IUPAC(3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccsc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(17-13-1-2-13)12-7-15-14(3-5-20-15)18(9-12)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
InChIKeyPJJLBHJBQODAHA-SQFLUBDYSA-N
MW420.45 g/mol
LogP2.64
Rot. Bonds4

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

(3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155825055) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155825055
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name(3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccsc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c19-16(17-13-1-2-13)12-7-15-14(3-5-20-15)18(9-12)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
InChIKeyPJJLBHJBQODAHA-SQFLUBDYSA-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 (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155825055) is (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccsc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PJJLBHJBQODAHA-SQFLUBDYSA-N. The full InChI is InChI=1S/C16H22N2O2S.C2HF3O2/c19-16(17-13-1-2-13)12-7-15-14(3-5-20-15)18(9-12)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 (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-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 (3aR,6S,7aR)-N-cyclopropyl-4-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).