1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile

C26H19F3N4O2S — CID 171471841

IUPAC1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile
SMILESN#CC1C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(CO)N1C(=O)c1sc2ncccc2c1N
InChIInChI=1S/C26H19F3N4O2S/c27-26(28,29)17-9-7-15(8-10-17)14-3-5-16(6-4-14)21-19(12-30)33(20(21)13-34)25(35)23-22(31)18-2-1-11-32-24(18)36-23/h1-11,19-21,34H,13,31H2
InChIKeyUKLGDRCYSMFFTI-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.06
Rot. Bonds4

About 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile

1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile (PubChem CID 171471841) has the molecular formula C26H19F3N4O2S and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile
PubChem CID171471841
Molecular FormulaC26H19F3N4O2S
Molecular Weight508.53 g/mol
Exact Mass508.12
IUPAC Name1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile
SMILESN#CC1C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(CO)N1C(=O)c1sc2ncccc2c1N
InChIInChI=1S/C26H19F3N4O2S/c27-26(28,29)17-9-7-15(8-10-17)14-3-5-16(6-4-14)21-19(12-30)33(20(21)13-34)25(35)23-22(31)18-2-1-11-32-24(18)36-23/h1-11,19-21,34H,13,31H2
InChIKeyUKLGDRCYSMFFTI-UHFFFAOYSA-N
XLogP5.06
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile;ethane;methane
CID 171522220
(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile
CID 54650367
1-(3-aminothieno[2,3-b]pyridin-2-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 161169129
(2S,3R,4R)-1-(cyclobutanecarbonyl)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650746
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone
CID 82752577
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate;pyridine
CID 160853346
(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile
CID 54650244
(2S,3R,4S)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650615
(2R,3S,4R)-1-[2-(dimethylamino)acetyl]-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54650620
3-amino-N-(1,2-oxazol-5-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 106423442
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 114469848
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 115457149

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile (CID 171471841) is 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile is N#CC1C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(CO)N1C(=O)c1sc2ncccc2c1N.
What is the InChIKey of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is UKLGDRCYSMFFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O2S/c27-26(28,29)17-9-7-15(8-10-17)14-3-5-16(6-4-14)21-19(12-30)33(20(21)13-34)25(35)23-22(31)18-2-1-11-32-24(18)36-23/h1-11,19-21,34H,13,31H2.
What are the key properties of 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile?
1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 508.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminothieno[2,3-b]pyridine-2-carbonyl)-4-(hydroxymethyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 171471841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).