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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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).