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

C20H24F4N2O4 — CID 127022403

IUPAC(3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN2O2.C2HF3O2/c19-14-3-1-12(2-4-14)10-21-11-13(18(22)20-15-5-6-15)9-17-16(21)7-8-23-17;3-2(4,5)1(6)7/h1-4,13,15-17H,5-11H2,(H,20,22);(H,6,7)/t13-,16+,17+;/m0./s1
InChIKeyUDYQKQDYDSLGQG-BMDXIMQFSA-N
MW432.41 g/mol
LogP2.72
Rot. Bonds4

About (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022403) has the molecular formula C20H24F4N2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022403
Molecular FormulaC20H24F4N2O4
Molecular Weight432.41 g/mol
Exact Mass432.17
IUPAC Name(3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN2O2.C2HF3O2/c19-14-3-1-12(2-4-14)10-21-11-13(18(22)20-15-5-6-15)9-17-16(21)7-8-23-17;3-2(4,5)1(6)7/h1-4,13,15-17H,5-11H2,(H,20,22);(H,6,7)/t13-,16+,17+;/m0./s1
InChIKeyUDYQKQDYDSLGQG-BMDXIMQFSA-N
XLogP2.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365065
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380349
(3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380364
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97404098
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(3,4-difluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461412
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021462
(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021948
[(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022103
[(3aR,6S,7aR)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022105
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022279
[(3aR,5S,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022427
(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022471

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 127022403) is (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UDYQKQDYDSLGQG-BMDXIMQFSA-N. The full InChI is InChI=1S/C18H23FN2O2.C2HF3O2/c19-14-3-1-12(2-4-14)10-21-11-13(18(22)20-15-5-6-15)9-17-16(21)7-8-23-17;3-2(4,5)1(6)7/h1-4,13,15-17H,5-11H2,(H,20,22);(H,6,7)/t13-,16+,17+;/m0./s1.
What are the key properties of (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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 432.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-cyclopropyl-4-[(4-fluorophenyl)methyl]-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 127022403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).