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

C31H23F3N4O4 — CID 67957715

IUPAC4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)cc(F)c3C)c(F)c12
InChIInChI=1S/C31H23F3N4O4/c1-16-21(12-18(13-22(16)33)28(39)38-31(14-41-15-31)30-36-10-3-11-37-30)20-8-9-23-24(26(20)34)25(29(40)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13H,14-15H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyATMGBTIQNKGCOO-UHFFFAOYSA-N
MW572.54 g/mol
LogP5.30
Rot. Bonds6

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

4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67957715) has the molecular formula C31H23F3N4O4 and a molecular weight of 572.54 g/mol. Its IUPAC name is 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67957715
Molecular FormulaC31H23F3N4O4
Molecular Weight572.54 g/mol
Exact Mass572.17
IUPAC Name4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)cc(F)c3C)c(F)c12
InChIInChI=1S/C31H23F3N4O4/c1-16-21(12-18(13-22(16)33)28(39)38-31(14-41-15-31)30-36-10-3-11-37-30)20-8-9-23-24(26(20)34)25(29(40)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13H,14-15H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyATMGBTIQNKGCOO-UHFFFAOYSA-N
XLogP5.30
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67957715) is 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)cc(F)c3C)c(F)c12.
What is the InChIKey of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is ATMGBTIQNKGCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O4/c1-16-21(12-18(13-22(16)33)28(39)38-31(14-41-15-31)30-36-10-3-11-37-30)20-8-9-23-24(26(20)34)25(29(40)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13H,14-15H2,1-2H3,(H,35,40)(H,38,39).
What are the key properties of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 572.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67957715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).