2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one

C27H16F2N4O2S — CID 71510450

IUPAC2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one
SMILESO=c1c2c(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)nccc2ccn1-c1ccc(F)cc1
InChIInChI=1S/C27H16F2N4O2S/c28-17-1-4-19(5-2-17)33-13-9-16-7-11-31-26(24(16)27(33)34)32-18-3-6-22(20(29)15-18)35-23-8-12-30-21-10-14-36-25(21)23/h1-15H,(H,31,32)
InChIKeyKFABJMAURLMRMU-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.81
Rot. Bonds5

About 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one

2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one (PubChem CID 71510450) has the molecular formula C27H16F2N4O2S and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one
PubChem CID71510450
Molecular FormulaC27H16F2N4O2S
Molecular Weight498.51 g/mol
Exact Mass498.10
IUPAC Name2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one
SMILESO=c1c2c(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)nccc2ccn1-c1ccc(F)cc1
InChIInChI=1S/C27H16F2N4O2S/c28-17-1-4-19(5-2-17)33-13-9-16-7-11-31-26(24(16)27(33)34)32-18-3-6-22(20(29)15-18)35-23-8-12-30-21-10-14-36-25(21)23/h1-15H,(H,31,32)
InChIKeyKFABJMAURLMRMU-UHFFFAOYSA-N
XLogP6.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one?
The IUPAC name of 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one (CID 71510450) is 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one is O=c1c2c(Nc3ccc(Oc4ccnc5ccsc45)c(F)c3)nccc2ccn1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one?
The InChIKey is KFABJMAURLMRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2N4O2S/c28-17-1-4-19(5-2-17)33-13-9-16-7-11-31-26(24(16)27(33)34)32-18-3-6-22(20(29)15-18)35-23-8-12-30-21-10-14-36-25(21)23/h1-15H,(H,31,32).
What are the key properties of 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one?
2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one has a molecular weight of 498.51 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one is sourced from PubChem (CID 71510450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).