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

C31H24F2N4O4 — CID 67958565

IUPAC4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)ccc3C)c(F)c12
InChIInChI=1S/C31H24F2N4O4/c1-17-4-5-19(28(38)37-31(15-40-16-31)30-35-12-3-13-36-30)14-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(41-23)18-6-8-20(32)9-7-18/h3-14H,15-16H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyRLOLEIFPKFPFMB-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.16
Rot. Bonds6

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

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 67958565) has the molecular formula C31H24F2N4O4 and a molecular weight of 554.55 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID67958565
Molecular FormulaC31H24F2N4O4
Molecular Weight554.55 g/mol
Exact Mass554.18
IUPAC Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)ccc3C)c(F)c12
InChIInChI=1S/C31H24F2N4O4/c1-17-4-5-19(28(38)37-31(15-40-16-31)30-35-12-3-13-36-30)14-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(41-23)18-6-8-20(32)9-7-18/h3-14H,15-16H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyRLOLEIFPKFPFMB-UHFFFAOYSA-N
XLogP5.16
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 67958565) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)COC4)ccc3C)c(F)c12.
What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is RLOLEIFPKFPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O4/c1-17-4-5-19(28(38)37-31(15-40-16-31)30-35-12-3-13-36-30)14-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(41-23)18-6-8-20(32)9-7-18/h3-14H,15-16H2,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(3-pyrimidin-2-yloxetan-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67958565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).