2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide

C25H19FN6O3S — CID 66649090

IUPAC2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide
SMILESCn1cncc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4cccnc4)cc3F)c2s1
InChIInChI=1S/C25H19FN6O3S/c1-32-13-29-12-18(32)21-10-17-23(36-21)20(6-8-30-17)35-19-5-4-14(9-16(19)26)22(24(27)33)25(34)31-15-3-2-7-28-11-15/h2-13,22H,1H3,(H2,27,33)(H,31,34)
InChIKeyZHEVQZODUCIFNN-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.23
Rot. Bonds7

About 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide

2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide (PubChem CID 66649090) has the molecular formula C25H19FN6O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide
PubChem CID66649090
Molecular FormulaC25H19FN6O3S
Molecular Weight502.53 g/mol
Exact Mass502.12
IUPAC Name2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide
SMILESCn1cncc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4cccnc4)cc3F)c2s1
InChIInChI=1S/C25H19FN6O3S/c1-32-13-29-12-18(32)21-10-17-23(36-21)20(6-8-30-17)35-19-5-4-14(9-16(19)26)22(24(27)33)25(34)31-15-3-2-7-28-11-15/h2-13,22H,1H3,(H2,27,33)(H,31,34)
InChIKeyZHEVQZODUCIFNN-UHFFFAOYSA-N
XLogP4.23
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide (CID 66649090) is 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide is Cn1cncc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)Nc4cccnc4)cc3F)c2s1.
What is the InChIKey of 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide?
The InChIKey is ZHEVQZODUCIFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-32-13-29-12-18(32)21-10-17-23(36-21)20(6-8-30-17)35-19-5-4-14(9-16(19)26)22(24(27)33)25(34)31-15-3-2-7-28-11-15/h2-13,22H,1H3,(H2,27,33)(H,31,34).
What are the key properties of 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide?
2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide has a molecular weight of 502.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(3-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-pyridin-3-ylpropanediamide is sourced from PubChem (CID 66649090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).