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

C32H27F2N5O3 — CID 71766303

IUPAC4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CN(C)C4)ccc3C)c(F)c12
InChIInChI=1S/C32H27F2N5O3/c1-18-5-6-20(29(40)38-32(16-39(3)17-32)31-36-13-4-14-37-31)15-23(18)22-11-12-24-25(27(22)34)26(30(41)35-2)28(42-24)19-7-9-21(33)10-8-19/h4-15H,16-17H2,1-3H3,(H,35,41)(H,38,40)
InChIKeyWWLVUGITULCJDL-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.07
Rot. Bonds6

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

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 71766303) has the molecular formula C32H27F2N5O3 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID71766303
Molecular FormulaC32H27F2N5O3
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CN(C)C4)ccc3C)c(F)c12
InChIInChI=1S/C32H27F2N5O3/c1-18-5-6-20(29(40)38-32(16-39(3)17-32)31-36-13-4-14-37-31)15-23(18)22-11-12-24-25(27(22)34)26(30(41)35-2)28(42-24)19-7-9-21(33)10-8-19/h4-15H,16-17H2,1-3H3,(H,35,41)(H,38,40)
InChIKeyWWLVUGITULCJDL-UHFFFAOYSA-N
XLogP5.07
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.07
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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 71766303) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CN(C)C4)ccc3C)c(F)c12.
What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is WWLVUGITULCJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O3/c1-18-5-6-20(29(40)38-32(16-39(3)17-32)31-36-13-4-14-37-31)15-23(18)22-11-12-24-25(27(22)34)26(30(41)35-2)28(42-24)19-7-9-21(33)10-8-19/h4-15H,16-17H2,1-3H3,(H,35,41)(H,38,40).
What are the key properties of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 567.60 g/mol, XLogP of 5.07, 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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71766303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).