2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O6 — CID 155854680

IUPAC2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@@H]1OC[C@H]2CN(C3CCC3)CC[C@H]21)NCc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.2C2HF3O2/c23-19(21-11-14-3-2-7-20-10-14)9-18-17-6-8-22(16-4-1-5-16)12-15(17)13-24-18;2*3-2(4,5)1(6)7/h2-3,7,10,15-18H,1,4-6,8-9,11-13H2,(H,21,23);2*(H,6,7)/t15-,17-,18+;;/m1../s1
InChIKeyXQRGPAMZVONLRP-WTNPRHRDSA-N
MW557.49 g/mol
LogP3.24
Rot. Bonds5

About 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)

2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854680) has the molecular formula C23H29F6N3O6 and a molecular weight of 557.49 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854680
Molecular FormulaC23H29F6N3O6
Molecular Weight557.49 g/mol
Exact Mass557.20
IUPAC Name2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(C[C@@H]1OC[C@H]2CN(C3CCC3)CC[C@H]21)NCc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.2C2HF3O2/c23-19(21-11-14-3-2-7-20-10-14)9-18-17-6-8-22(16-4-1-5-16)12-15(17)13-24-18;2*3-2(4,5)1(6)7/h2-3,7,10,15-18H,1,4-6,8-9,11-13H2,(H,21,23);2*(H,6,7)/t15-,17-,18+;;/m1../s1
InChIKeyXQRGPAMZVONLRP-WTNPRHRDSA-N
XLogP3.24
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[(1S,3aS,7aS)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 124787514
2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155842866
2-[(1S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155825937
2-[(7R)-5-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 124791578
2-[(2S,3aS,6aS)-5-benzyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155850352
(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155843153
5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840705
1-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022346
N-(1-cyclohexylpiperidin-3-yl)-2-pyridin-3-ylacetamide
CID 118788376
1-(1-cyclopropylpyrrolidin-3-yl)-N-(pyridin-3-ylmethyl)methanamine
CID 54920855
2-[(2S,3aS,6aS)-5-(oxan-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 97474317
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155854680) is 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@@H]1OC[C@H]2CN(C3CCC3)CC[C@H]21)NCc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XQRGPAMZVONLRP-WTNPRHRDSA-N. The full InChI is InChI=1S/C19H27N3O2.2C2HF3O2/c23-19(21-11-14-3-2-7-20-10-14)9-18-17-6-8-22(16-4-1-5-16)12-15(17)13-24-18;2*3-2(4,5)1(6)7/h2-3,7,10,15-18H,1,4-6,8-9,11-13H2,(H,21,23);2*(H,6,7)/t15-,17-,18+;;/m1../s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).