4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C32H26F2N4O5 — CID 67957989

IUPAC4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)c(OC)cc3C)c(F)c12
InChIInChI=1S/C32H26F2N4O5/c1-17-13-24(41-3)22(29(39)38-32(15-42-16-32)31-36-11-4-12-37-31)14-21(17)20-9-10-23-25(27(20)34)26(30(40)35-2)28(43-23)18-5-7-19(33)8-6-18/h4-14H,15-16H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyIYUBRZLWHURENF-UHFFFAOYSA-N
MW584.58 g/mol
LogP5.17
Rot. Bonds7

About 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67957989) has the molecular formula C32H26F2N4O5 and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67957989
Molecular FormulaC32H26F2N4O5
Molecular Weight584.58 g/mol
Exact Mass584.19
IUPAC Name4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)c(OC)cc3C)c(F)c12
InChIInChI=1S/C32H26F2N4O5/c1-17-13-24(41-3)22(29(39)38-32(15-42-16-32)31-36-11-4-12-37-31)14-21(17)20-9-10-23-25(27(20)34)26(30(40)35-2)28(43-23)18-5-7-19(33)8-6-18/h4-14H,15-16H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyIYUBRZLWHURENF-UHFFFAOYSA-N
XLogP5.17
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 67957989) is 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)c(OC)cc3C)c(F)c12.
What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is IYUBRZLWHURENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O5/c1-17-13-24(41-3)22(29(39)38-32(15-42-16-32)31-36-11-4-12-37-31)14-21(17)20-9-10-23-25(27(20)34)26(30(40)35-2)28(43-23)18-5-7-19(33)8-6-18/h4-14H,15-16H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 584.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67957989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).