6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde

C53H71F3N8O7 — CID 160747985

IUPAC6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde
SMILESO=C(O)C/C=C/c1ccc(CCN2CCCC2)nc1.O=C(O)c1ccc(CCN2CCCC2)nc1.O=CC(F)(F)F.O=Cc1ccc(CCN2CCCC2)nc1.OCc1ccc(CCN2CCCC2)nc1
InChIInChI=1S/C15H20N2O2.C12H16N2O2.C12H18N2O.C12H16N2O.C2HF3O/c18-15(19)5-3-4-13-6-7-14(16-12-13)8-11-17-9-1-2-10-17;15-12(16)10-3-4-11(13-9-10)5-8-14-6-1-2-7-14;2*15-10-11-3-4-12(13-9-11)5-8-14-6-1-2-7-14;3-2(4,5)1-6/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,19);3-4,9H,1-2,5-8H2,(H,15,16);3-4,9,15H,1-2,5-8,10H2;3-4,9-10H,1-2,5-8H2;1H/b4-3+;;;;
InChIKeyRWLAMZPBUHEQCA-PLJHVDPMSA-N
MW989.19 g/mol
LogP7.12
Rot. Bonds18

About 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde

6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde (PubChem CID 160747985) has the molecular formula C53H71F3N8O7 and a molecular weight of 989.19 g/mol. Its IUPAC name is 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde
PubChem CID160747985
Molecular FormulaC53H71F3N8O7
Molecular Weight989.19 g/mol
Exact Mass988.54
IUPAC Name6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde
SMILESO=C(O)C/C=C/c1ccc(CCN2CCCC2)nc1.O=C(O)c1ccc(CCN2CCCC2)nc1.O=CC(F)(F)F.O=Cc1ccc(CCN2CCCC2)nc1.OCc1ccc(CCN2CCCC2)nc1
InChIInChI=1S/C15H20N2O2.C12H16N2O2.C12H18N2O.C12H16N2O.C2HF3O/c18-15(19)5-3-4-13-6-7-14(16-12-13)8-11-17-9-1-2-10-17;15-12(16)10-3-4-11(13-9-10)5-8-14-6-1-2-7-14;2*15-10-11-3-4-12(13-9-11)5-8-14-6-1-2-7-14;3-2(4,5)1-6/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,19);3-4,9H,1-2,5-8H2,(H,15,16);3-4,9,15H,1-2,5-8,10H2;3-4,9-10H,1-2,5-8H2;1H/b4-3+;;;;
InChIKeyRWLAMZPBUHEQCA-PLJHVDPMSA-N
XLogP7.12
TPSA193.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.19
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 157179564
Bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;propane;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 159788127
ethyl 5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate;5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 160586463
4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 160775374
Copper bis(6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylate)
CID 168307437
Tetra(2,4-pyridinedicarboxylate)terazinc(II) octa-hydtate
CID 168308578
dizinc;bis(N,N-dimethylformamide);bis(pyridine-3,5-dicarboxylate);tetrakis(pyridin-2-ylmethanol)
CID 168341056
Bis(6-(5-carboxylato-2-pyridinyl)pyridine-3-carboxylate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(3+));dichloride
CID 168348791
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(hydroperoxymethyl)-2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine;tetrakis(2-pyridin-2-ylpyridine);ruthenium;ruthenium(1+);ruthenium(2+);tetracyanide
CID 20667886
Bis(2-[4-(hydroperoxymethyl)-2-pyridinyl]pyridine-4-carboxylic acid);tetrakis(2-pyridin-2-ylpyridine);ruthenium;bis(ruthenium(2+));tetracyanide
CID 22950220
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid
CID 59523206

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde (CID 160747985) is 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde is O=C(O)C/C=C/c1ccc(CCN2CCCC2)nc1.O=C(O)c1ccc(CCN2CCCC2)nc1.O=CC(F)(F)F.O=Cc1ccc(CCN2CCCC2)nc1.OCc1ccc(CCN2CCCC2)nc1.
What is the InChIKey of 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde?
The InChIKey is RWLAMZPBUHEQCA-PLJHVDPMSA-N. The full InChI is InChI=1S/C15H20N2O2.C12H16N2O2.C12H18N2O.C12H16N2O.C2HF3O/c18-15(19)5-3-4-13-6-7-14(16-12-13)8-11-17-9-1-2-10-17;15-12(16)10-3-4-11(13-9-10)5-8-14-6-1-2-7-14;2*15-10-11-3-4-12(13-9-11)5-8-14-6-1-2-7-14;3-2(4,5)1-6/h3-4,6-7,12H,1-2,5,8-11H2,(H,18,19);3-4,9H,1-2,5-8H2,(H,15,16);3-4,9,15H,1-2,5-8,10H2;3-4,9-10H,1-2,5-8H2;1H/b4-3+;;;;.
What are the key properties of 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde?
6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde has a molecular weight of 989.19 g/mol, XLogP of 7.12, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyrrolidin-1-ylethyl)pyridine-3-carbaldehyde;6-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160747985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).