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RRLYXBPDYIIHCA-UHFFFAOYSA-N

C25H18FN3O2 — CID 59275218

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-fluorophenyl)-N-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc12
InChIInChI=1S/C25H18FN3O2/c1-27-25(30)23-20-14-17(16-3-2-4-18(13-16)21-11-12-28-29-21)7-10-22(20)31-24(23)15-5-8-19(26)9-6-15/h2-14H,1H3,(H,27,30)(H,28,29)
InChIKeyRRLYXBPDYIIHCA-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.66
Rot. Bonds4

About RRLYXBPDYIIHCA-UHFFFAOYSA-N

RRLYXBPDYIIHCA-UHFFFAOYSA-N (PubChem CID 59275218) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameRRLYXBPDYIIHCA-UHFFFAOYSA-N
PubChem CID59275218
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc12
InChIInChI=1S/C25H18FN3O2/c1-27-25(30)23-20-14-17(16-3-2-4-18(13-16)21-11-12-28-29-21)7-10-22(20)31-24(23)15-5-8-19(26)9-6-15/h2-14H,1H3,(H,27,30)(H,28,29)
InChIKeyRRLYXBPDYIIHCA-UHFFFAOYSA-N
XLogP5.66
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of RRLYXBPDYIIHCA-UHFFFAOYSA-N?
The IUPAC name of RRLYXBPDYIIHCA-UHFFFAOYSA-N (CID 59275218) is 2-(4-fluorophenyl)-N-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for RRLYXBPDYIIHCA-UHFFFAOYSA-N?
The canonical SMILES for RRLYXBPDYIIHCA-UHFFFAOYSA-N is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc12.
What is the InChIKey of RRLYXBPDYIIHCA-UHFFFAOYSA-N?
The InChIKey is RRLYXBPDYIIHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-27-25(30)23-20-14-17(16-3-2-4-18(13-16)21-11-12-28-29-21)7-10-22(20)31-24(23)15-5-8-19(26)9-6-15/h2-14H,1H3,(H,27,30)(H,28,29).
What are the key properties of RRLYXBPDYIIHCA-UHFFFAOYSA-N?
RRLYXBPDYIIHCA-UHFFFAOYSA-N has a molecular weight of 411.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for RRLYXBPDYIIHCA-UHFFFAOYSA-N is sourced from PubChem (CID 59275218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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