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

C32H24F3N3O4 — CID 57336793

IUPAC4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-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(c5ccccn5)COC4)cc(F)c3C)c(F)c12
InChIInChI=1S/C32H24F3N3O4/c1-17-22(13-19(14-23(17)34)30(39)38-32(15-41-16-32)25-5-3-4-12-37-25)21-10-11-24-26(28(21)35)27(31(40)36-2)29(42-24)18-6-8-20(33)9-7-18/h3-14H,15-16H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyLUOJQOPPUKCNGO-UHFFFAOYSA-N
MW571.56 g/mol
LogP5.90
Rot. Bonds6

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

4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 57336793) has the molecular formula C32H24F3N3O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-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-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID57336793
Molecular FormulaC32H24F3N3O4
Molecular Weight571.56 g/mol
Exact Mass571.17
IUPAC Name4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-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(c5ccccn5)COC4)cc(F)c3C)c(F)c12
InChIInChI=1S/C32H24F3N3O4/c1-17-22(13-19(14-23(17)34)30(39)38-32(15-41-16-32)25-5-3-4-12-37-25)21-10-11-24-26(28(21)35)27(31(40)36-2)29(42-24)18-6-8-20(33)9-7-18/h3-14H,15-16H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyLUOJQOPPUKCNGO-UHFFFAOYSA-N
XLogP5.90
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-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-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 57336793) is 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-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-pyridin-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-pyridin-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(c5ccccn5)COC4)cc(F)c3C)c(F)c12.
What is the InChIKey of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is LUOJQOPPUKCNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O4/c1-17-22(13-19(14-23(17)34)30(39)38-32(15-41-16-32)25-5-3-4-12-37-25)21-10-11-24-26(28(21)35)27(31(40)36-2)29(42-24)18-6-8-20(33)9-7-18/h3-14H,15-16H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 57336793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).