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

C23H25F6N3O6S — CID 155849637

IUPAC(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.2C2HF3O2/c23-19(21-10-14-2-1-5-20-9-14)17-8-16-3-6-22(12-18(16)24-17)11-15-4-7-25-13-15;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,13,16-18H,3,6,8,10-12H2,(H,21,23);2*(H,6,7)/t16-,17-,18-;;/m0../s1
InChIKeyPVMRYEIDJFXLJM-ZUIPZQNBSA-N
MW585.52 g/mol
LogP3.71
Rot. Bonds5

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

(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849637) has the molecular formula C23H25F6N3O6S and a molecular weight of 585.52 g/mol. Its IUPAC name is (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849637
Molecular FormulaC23H25F6N3O6S
Molecular Weight585.52 g/mol
Exact Mass585.14
IUPAC Name(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.2C2HF3O2/c23-19(21-10-14-2-1-5-20-9-14)17-8-16-3-6-22(12-18(16)24-17)11-15-4-7-25-13-15;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,13,16-18H,3,6,8,10-12H2,(H,21,23);2*(H,6,7)/t16-,17-,18-;;/m0../s1
InChIKeyPVMRYEIDJFXLJM-ZUIPZQNBSA-N
XLogP3.71
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,3aR,7aR)-N-pyridin-3-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124781922
(2S,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155845052
(2R,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824288
(2S,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366745
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023054
(3R,3aS,6aS)-N-(pyridin-3-ylmethyl)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155831087
(2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155827416
(2S,3aS,7aR)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 98811084
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(2R,3aS,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171695968
(2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364888
(2S,3aR,7aR)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124782459

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155849637) is (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccnc1)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PVMRYEIDJFXLJM-ZUIPZQNBSA-N. The full InChI is InChI=1S/C19H23N3O2S.2C2HF3O2/c23-19(21-10-14-2-1-5-20-9-14)17-8-16-3-6-22(12-18(16)24-17)11-15-4-7-25-13-15;2*3-2(4,5)1(6)7/h1-2,4-5,7,9,13,16-18H,3,6,8,10-12H2,(H,21,23);2*(H,6,7)/t16-,17-,18-;;/m0../s1.
What are the key properties of (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).