deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C34H34F6N4O12 — CID 159189661

IUPACdeuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
SMILESCOC(OC)c1ccncc1OCc1cccc(C(=O)O)n1.O=C(O)C(F)(F)F.O=CC(F)(F)F.O=Cc1ccncc1OCc1cccc(C(=O)O)n1.[2H]CC
InChIInChI=1S/C15H16N2O5.C13H10N2O4.C2HF3O2.C2HF3O.C2H6/c1-20-15(21-2)11-6-7-16-8-13(11)22-9-10-4-3-5-12(17-10)14(18)19;16-7-9-4-5-14-6-12(9)19-8-10-2-1-3-11(15-10)13(17)18;3-2(4,5)1(6)7;3-2(4,5)1-6;1-2/h3-8,15H,9H2,1-2H3,(H,18,19);1-7H,8H2,(H,17,18);(H,6,7);1H;1-2H3/i;;;;1D
InChIKeyJHKCCOKFWWREJL-KBJZJHATSA-N
MW805.66 g/mol
LogP6.02
Rot. Bonds12

About deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 159189661) has the molecular formula C34H34F6N4O12 and a molecular weight of 805.66 g/mol. Its IUPAC name is deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namedeuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
PubChem CID159189661
Molecular FormulaC34H34F6N4O12
Molecular Weight805.66 g/mol
Exact Mass805.21
IUPAC Namedeuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
SMILESCOC(OC)c1ccncc1OCc1cccc(C(=O)O)n1.O=C(O)C(F)(F)F.O=CC(F)(F)F.O=Cc1ccncc1OCc1cccc(C(=O)O)n1.[2H]CC
InChIInChI=1S/C15H16N2O5.C13H10N2O4.C2HF3O2.C2HF3O.C2H6/c1-20-15(21-2)11-6-7-16-8-13(11)22-9-10-4-3-5-12(17-10)14(18)19;16-7-9-4-5-14-6-12(9)19-8-10-2-1-3-11(15-10)13(17)18;3-2(4,5)1(6)7;3-2(4,5)1-6;1-2/h3-8,15H,9H2,1-2H3,(H,18,19);1-7H,8H2,(H,17,18);(H,6,7);1H;1-2H3/i;;;;1D
InChIKeyJHKCCOKFWWREJL-KBJZJHATSA-N
XLogP6.02
TPSA234.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.66
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2,2,2-Trifluoroacetic acid 6-(((4-formylpyridin-3-yl)oxy)methyl)picolinic acid
CID 89699413
2-[5-(1,1-Difluoroethyl)-2-pyridinyl]-1-[6-methyl-4-[(6-methyl-3-pyridinyl)oxy]-2-pyridinyl]ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-methyl-4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-(6-methyl-4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone
CID 157255302
6-[[4-(Dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157780892
3-(3-Fluoro-2-pyridinyl)propanal;3-(6-fluoro-2-pyridinyl)propanal;3-(5-hydroxy-2-pyridinyl)propanal;3-[3-(6-methoxy-3-pyridinyl)phenyl]propanal;3-[3-(6-methyl-3-pyridinyl)phenyl]propanal;5-[3-(3-oxopropyl)phenyl]pyridine-2-carboxylic acid;3-pyridin-2-ylpropanal;3-pyridin-3-ylpropanal;3-pyridin-4-ylpropanal;3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanal
CID 158230669
6-[[4-(Dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 160444069
4-Methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 160550923
Methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(trifluoromethyl)-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-5-(trifluoromethyl)-1,6-naphthyridine-7-carboxylate
CID 160920822
4-Methyl-3-phenylmethoxy-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 162731749
[6-(Trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
CID 173372496
(2,2,2-Trifluoroacetyl) 6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylate
CID 175043201
4-Methyl-3-(2-phenylethoxy)-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 175931634
3-[6-[3,5-Bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid
CID 102457695

Frequently Asked Questions

What is the IUPAC name of deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 159189661) is deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is COC(OC)c1ccncc1OCc1cccc(C(=O)O)n1.O=C(O)C(F)(F)F.O=CC(F)(F)F.O=Cc1ccncc1OCc1cccc(C(=O)O)n1.[2H]CC.
What is the InChIKey of deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is JHKCCOKFWWREJL-KBJZJHATSA-N. The full InChI is InChI=1S/C15H16N2O5.C13H10N2O4.C2HF3O2.C2HF3O.C2H6/c1-20-15(21-2)11-6-7-16-8-13(11)22-9-10-4-3-5-12(17-10)14(18)19;16-7-9-4-5-14-6-12(9)19-8-10-2-1-3-11(15-10)13(17)18;3-2(4,5)1(6)7;3-2(4,5)1-6;1-2/h3-8,15H,9H2,1-2H3,(H,18,19);1-7H,8H2,(H,17,18);(H,6,7);1H;1-2H3/i;;;;1D.
What are the key properties of deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?
deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 805.66 g/mol, XLogP of 6.02, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;6-[[4-(dimethoxymethyl)-3-pyridinyl]oxymethyl]pyridine-2-carboxylic acid;6-[(4-formyl-3-pyridinyl)oxymethyl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159189661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).