5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide

C25H15F2N3O4 — CID 24901688

IUPAC5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cocc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H15F2N3O4/c26-15-3-1-14(2-4-15)18-12-33-13-19(23(18)31)25(32)30-16-5-6-22(20(27)11-16)34-21-8-10-29-24-17(21)7-9-28-24/h1-13H,(H,28,29)(H,30,32)
InChIKeyDDPXAYNMHBTSTN-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.51
Rot. Bonds5

About 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide

5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide (PubChem CID 24901688) has the molecular formula C25H15F2N3O4 and a molecular weight of 459.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide
PubChem CID24901688
Molecular FormulaC25H15F2N3O4
Molecular Weight459.41 g/mol
Exact Mass459.10
IUPAC Name5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cocc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H15F2N3O4/c26-15-3-1-14(2-4-15)18-12-33-13-19(23(18)31)25(32)30-16-5-6-22(20(27)11-16)34-21-8-10-29-24-17(21)7-9-28-24/h1-13H,(H,28,29)(H,30,32)
InChIKeyDDPXAYNMHBTSTN-UHFFFAOYSA-N
XLogP5.51
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide (CID 24901688) is 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cocc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide?
The InChIKey is DDPXAYNMHBTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N3O4/c26-15-3-1-14(2-4-15)18-12-33-13-19(23(18)31)25(32)30-16-5-6-22(20(27)11-16)34-21-8-10-29-24-17(21)7-9-28-24/h1-13H,(H,28,29)(H,30,32).
What are the key properties of 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide?
5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide has a molecular weight of 459.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-oxopyran-3-carboxamide is sourced from PubChem (CID 24901688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).