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

C23H25F6N3O6S — CID 155845050

IUPAC(2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncccc1NC(=O)[C@H]1C[C@@H]2CCN(Cc3cccs3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.2C2HF3O2/c1-13-16(5-2-7-20-13)21-19(23)17-10-14-6-8-22(12-18(14)24-17)11-15-4-3-9-25-15;2*3-2(4,5)1(6)7/h2-5,7,9,14,17-18H,6,8,10-12H2,1H3,(H,21,23);2*(H,6,7)/t14-,17+,18+;;/m0../s1
InChIKeyXATZBFZZQNAFGK-MVARUGSKSA-N
MW585.52 g/mol
LogP4.34
Rot. Bonds4

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

(2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845050) has the molecular formula C23H25F6N3O6S and a molecular weight of 585.52 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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(2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845050
Molecular FormulaC23H25F6N3O6S
Molecular Weight585.52 g/mol
Exact Mass585.14
IUPAC Name(2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncccc1NC(=O)[C@H]1C[C@@H]2CCN(Cc3cccs3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O2S.2C2HF3O2/c1-13-16(5-2-7-20-13)21-19(23)17-10-14-6-8-22(12-18(14)24-17)11-15-4-3-9-25-15;2*3-2(4,5)1(6)7/h2-5,7,9,14,17-18H,6,8,10-12H2,1H3,(H,21,23);2*(H,6,7)/t14-,17+,18+;;/m0../s1
InChIKeyXATZBFZZQNAFGK-MVARUGSKSA-N
XLogP4.34
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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

(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155842193
(2R,3aS,7aR)-N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388674
(2S,3aS,7aS)-N-cyclopentyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97380940
(2R,3aR,7aR)-N-(2-methyl-3-pyridinyl)-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 134689226
(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
(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
(2R,3aS,7aR)-N-(2-methyl-3-pyridinyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388695
(2S,3aS,7aR)-N-(cyclopropylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155845032
(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850095
(2R,3aS,7aR)-6-[(2-methoxy-3-pyridinyl)methyl]-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366937
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155835193

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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 (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155845050) is (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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 (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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 (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ncccc1NC(=O)[C@H]1C[C@@H]2CCN(Cc3cccs3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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 XATZBFZZQNAFGK-MVARUGSKSA-N. The full InChI is InChI=1S/C19H23N3O2S.2C2HF3O2/c1-13-16(5-2-7-20-13)21-19(23)17-10-14-6-8-22(12-18(14)24-17)11-15-4-3-9-25-15;2*3-2(4,5)1(6)7/h2-5,7,9,14,17-18H,6,8,10-12H2,1H3,(H,21,23);2*(H,6,7)/t14-,17+,18+;;/m0../s1.
What are the key properties of (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-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 155845050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).