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

C17H22F3N3O6S — CID 155853910

IUPAC(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccn2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O4S.C2HF3O2/c1-23(20,21)18-9-13(12-5-7-22-14(12)10-18)15(19)17-8-11-4-2-3-6-16-11;3-2(4,5)1(6)7/h2-4,6,12-14H,5,7-10H2,1H3,(H,17,19);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyQZWANSXVOMICFK-NPTJMSEESA-N
MW453.44 g/mol
LogP0.63
Rot. Bonds4

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

(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155853910) has the molecular formula C17H22F3N3O6S and a molecular weight of 453.44 g/mol. Its IUPAC name is (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155853910
Molecular FormulaC17H22F3N3O6S
Molecular Weight453.44 g/mol
Exact Mass453.12
IUPAC Name(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccn2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O4S.C2HF3O2/c1-23(20,21)18-9-13(12-5-7-22-14(12)10-18)15(19)17-8-11-4-2-3-6-16-11;3-2(4,5)1(6)7/h2-4,6,12-14H,5,7-10H2,1H3,(H,17,19);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyQZWANSXVOMICFK-NPTJMSEESA-N
XLogP0.63
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aS,4R,7aS)-6-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387986
2-[(3S,3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 97485904
(3aR,6R,7aR)-4-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97387379
(3aR,6R,7aR)-4-(3,3-difluorocyclobutanecarbonyl)-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155869729
(3aS,4R,7aS)-6-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824637
(3aS,4S,7aS)-6-benzyl-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824688
(4R,4aS,8aR)-6-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155861806
(3aR,7R,7aR)-N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171695788
(3aS,7S,7aS)-2-cyclopentyl-N-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 124781108
(2S,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833620
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 97225989

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155853910) is (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccn2)[C@@H]2CCO[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QZWANSXVOMICFK-NPTJMSEESA-N. The full InChI is InChI=1S/C15H21N3O4S.C2HF3O2/c1-23(20,21)18-9-13(12-5-7-22-14(12)10-18)15(19)17-8-11-4-2-3-6-16-11;3-2(4,5)1(6)7/h2-4,6,12-14H,5,7-10H2,1H3,(H,17,19);(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.44 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-6-methylsulfonyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).