(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

C21H24F5N3O5 — CID 155869729

IUPAC(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
SMILESO=C(NCc1ccccn1)[C@@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC(F)(F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23F2N3O3.C2HF3O2/c20-19(21)8-13(9-19)18(26)24-11-12(7-16-15(24)4-6-27-16)17(25)23-10-14-3-1-2-5-22-14;3-2(4,5)1(6)7/h1-3,5,12-13,15-16H,4,6-11H2,(H,23,25);(H,6,7)/t12-,15-,16-;/m1./s1
InChIKeyDHLRVHRGDFZWEO-HERUEXBKSA-N
MW493.43 g/mol
LogP2.38
Rot. Bonds4

About (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

(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 (PubChem CID 155869729) has the molecular formula C21H24F5N3O5 and a molecular weight of 493.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155869729
Molecular FormulaC21H24F5N3O5
Molecular Weight493.43 g/mol
Exact Mass493.16
IUPAC Name(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
SMILESO=C(NCc1ccccn1)[C@@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC(F)(F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23F2N3O3.C2HF3O2/c20-19(21)8-13(9-19)18(26)24-11-12(7-16-15(24)4-6-27-16)17(25)23-10-14-3-1-2-5-22-14;3-2(4,5)1(6)7/h1-3,5,12-13,15-16H,4,6-11H2,(H,23,25);(H,6,7)/t12-,15-,16-;/m1./s1
InChIKeyDHLRVHRGDFZWEO-HERUEXBKSA-N
XLogP2.38
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,6S,7aR)-N-pyrazin-2-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155827427
(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155837298
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-(pyridine-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124794705
(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
(3aR,6S,7aR)-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155874599
(3aR,6R,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97362955
(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155876280
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829213
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
(3aR,6S,7aR)-N-methyl-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171696944
(3aR,6S,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 171694780

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccccn1)[C@@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC(F)(F)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is DHLRVHRGDFZWEO-HERUEXBKSA-N. The full InChI is InChI=1S/C19H23F2N3O3.C2HF3O2/c20-19(21)8-13(9-19)18(26)24-11-12(7-16-15(24)4-6-27-16)17(25)23-10-14-3-1-2-5-22-14;3-2(4,5)1(6)7/h1-3,5,12-13,15-16H,4,6-11H2,(H,23,25);(H,6,7)/t12-,15-,16-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 493.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155869729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).