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

C31H24F3N5O3 — CID 71737422

IUPAC4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-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)CNC4)cc(F)c3C)c(F)c12
InChIInChI=1S/C31H24F3N5O3/c1-16-21(12-18(13-22(16)33)28(40)39-31(14-36-15-31)30-37-10-3-11-38-30)20-8-9-23-24(26(20)34)25(29(41)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13,36H,14-15H2,1-2H3,(H,35,41)(H,39,40)
InChIKeyWGGBCRKIGDDWRY-UHFFFAOYSA-N
MW571.56 g/mol
LogP4.87
Rot. Bonds6

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

4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71737422) has the molecular formula C31H24F3N5O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-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-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71737422
Molecular FormulaC31H24F3N5O3
Molecular Weight571.56 g/mol
Exact Mass571.18
IUPAC Name4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-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)CNC4)cc(F)c3C)c(F)c12
InChIInChI=1S/C31H24F3N5O3/c1-16-21(12-18(13-22(16)33)28(40)39-31(14-36-15-31)30-37-10-3-11-38-30)20-8-9-23-24(26(20)34)25(29(41)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13,36H,14-15H2,1-2H3,(H,35,41)(H,39,40)
InChIKeyWGGBCRKIGDDWRY-UHFFFAOYSA-N
XLogP4.87
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-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-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71737422) is 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-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-ylazetidin-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-ylazetidin-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)CNC4)cc(F)c3C)c(F)c12.
What is the InChIKey of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is WGGBCRKIGDDWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O3/c1-16-21(12-18(13-22(16)33)28(40)39-31(14-36-15-31)30-37-10-3-11-38-30)20-8-9-23-24(26(20)34)25(29(41)35-2)27(42-23)17-4-6-19(32)7-5-17/h3-13,36H,14-15H2,1-2H3,(H,35,41)(H,39,40).
What are the key properties of 4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
4-fluoro-5-[3-fluoro-2-methyl-5-[(3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 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-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71737422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).