[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N3O6 — CID 155833770

IUPAC[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(25-12-20-13)17(22)21-7-4-15-18(10-21,5-8-23-15)11-24-14-3-2-6-19-9-14;3-2(4,5)1(6)7/h2-3,6,9,12,15H,4-5,7-8,10-11H2,1H3;(H,6,7)/t15-,18+;/m1./s1
InChIKeyRGCBRBAZEYKZPH-CFILVAQYSA-N
MW457.41 g/mol
LogP2.71
Rot. Bonds4

About [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155833770) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155833770
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncoc1C(=O)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(25-12-20-13)17(22)21-7-4-15-18(10-21,5-8-23-15)11-24-14-3-2-6-19-9-14;3-2(4,5)1(6)7/h2-3,6,9,12,15H,4-5,7-8,10-11H2,1H3;(H,6,7)/t15-,18+;/m1./s1
InChIKeyRGCBRBAZEYKZPH-CFILVAQYSA-N
XLogP2.71
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone
CID 97422679
8-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742488
1,3-Oxazol-4-yl-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118743040
[8-(Furan-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744847
[8-[(5-Methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744851
oxan-4-yl-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744903
(5-Methylfuran-2-yl)-[3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745220
5-(furan-2-ylmethyl)-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746247
(3aR,7aR)-N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127021337
[(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022753
(4aR,7aR)-6-(3-methylfuran-2-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127023495
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023542

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155833770) is [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ncoc1C(=O)N1CC[C@H]2OCC[C@@]2(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RGCBRBAZEYKZPH-CFILVAQYSA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c1-13-16(25-12-20-13)17(22)21-7-4-15-18(10-21,5-8-23-15)11-24-14-3-2-6-19-9-14;3-2(4,5)1(6)7/h2-3,6,9,12,15H,4-5,7-8,10-11H2,1H3;(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-(pyridin-3-yloxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).