3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide

C28H23F4N5O2S — CID 58790109

IUPAC3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C28H23F4N5O2S/c1-2-37-15-21(34-16-37)24-13-20-27(40-24)23(10-11-33-20)39-22-9-8-18(12-19(22)29)36-26(38)14-25(28(30,31)32)35-17-6-4-3-5-7-17/h3-13,15-16,25,35H,2,14H2,1H3,(H,36,38)
InChIKeyZOTKHZKJMCRGOF-UHFFFAOYSA-N
MW569.58 g/mol
LogP7.48
Rot. Bonds9

About 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide

3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide (PubChem CID 58790109) has the molecular formula C28H23F4N5O2S and a molecular weight of 569.58 g/mol. Its IUPAC name is 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide
PubChem CID58790109
Molecular FormulaC28H23F4N5O2S
Molecular Weight569.58 g/mol
Exact Mass569.15
IUPAC Name3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C28H23F4N5O2S/c1-2-37-15-21(34-16-37)24-13-20-27(40-24)23(10-11-33-20)39-22-9-8-18(12-19(22)29)36-26(38)14-25(28(30,31)32)35-17-6-4-3-5-7-17/h3-13,15-16,25,35H,2,14H2,1H3,(H,36,38)
InChIKeyZOTKHZKJMCRGOF-UHFFFAOYSA-N
XLogP7.48
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide (CID 58790109) is 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide?
The InChIKey is ZOTKHZKJMCRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O2S/c1-2-37-15-21(34-16-37)24-13-20-27(40-24)23(10-11-33-20)39-22-9-8-18(12-19(22)29)36-26(38)14-25(28(30,31)32)35-17-6-4-3-5-7-17/h3-13,15-16,25,35H,2,14H2,1H3,(H,36,38).
What are the key properties of 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide?
3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide has a molecular weight of 569.58 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 58790109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).