3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one

C27H16F2N4O2S — CID 71623032

IUPAC3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one
SMILESO=c1c(-c2ccccc2F)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)c12
InChIInChI=1S/C27H16F2N4O2S/c28-18-4-2-1-3-16(18)17-14-32-20-7-10-31-27(24(20)25(17)34)33-15-5-6-22(19(29)13-15)35-23-8-11-30-21-9-12-36-26(21)23/h1-14H,(H,31,33)(H,32,34)
InChIKeyINPMBQPOXUUREJ-UHFFFAOYSA-N
MW498.51 g/mol
LogP7.01
Rot. Bonds5

About 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one

3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one (PubChem CID 71623032) has the molecular formula C27H16F2N4O2S and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one
PubChem CID71623032
Molecular FormulaC27H16F2N4O2S
Molecular Weight498.51 g/mol
Exact Mass498.10
IUPAC Name3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one
SMILESO=c1c(-c2ccccc2F)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)c12
InChIInChI=1S/C27H16F2N4O2S/c28-18-4-2-1-3-16(18)17-14-32-20-7-10-31-27(24(20)25(17)34)33-15-5-6-22(19(29)13-15)35-23-8-11-30-21-9-12-36-26(21)23/h1-14H,(H,31,33)(H,32,34)
InChIKeyINPMBQPOXUUREJ-UHFFFAOYSA-N
XLogP7.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one (CID 71623032) is 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one is O=c1c(-c2ccccc2F)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)c12.
What is the InChIKey of 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one?
The InChIKey is INPMBQPOXUUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2N4O2S/c28-18-4-2-1-3-16(18)17-14-32-20-7-10-31-27(24(20)25(17)34)33-15-5-6-22(19(29)13-15)35-23-8-11-30-21-9-12-36-26(21)23/h1-14H,(H,31,33)(H,32,34).
What are the key properties of 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one?
3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one has a molecular weight of 498.51 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71623032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).