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

C32H26F3N5O3 — CID 71766305

IUPAC4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-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)CN(C)C4)cc(F)c3C)c(F)c12
InChIInChI=1S/C32H26F3N5O3/c1-17-22(13-19(14-23(17)34)29(41)39-32(15-40(3)16-32)31-37-11-4-12-38-31)21-9-10-24-25(27(21)35)26(30(42)36-2)28(43-24)18-5-7-20(33)8-6-18/h4-14H,15-16H2,1-3H3,(H,36,42)(H,39,41)
InChIKeyDTMYACUKZYTQFM-UHFFFAOYSA-N
MW585.59 g/mol
LogP5.21
Rot. Bonds6

About 4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71766305) has the molecular formula C32H26F3N5O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID71766305
Molecular FormulaC32H26F3N5O3
Molecular Weight585.59 g/mol
Exact Mass585.20
IUPAC Name4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-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)CN(C)C4)cc(F)c3C)c(F)c12
InChIInChI=1S/C32H26F3N5O3/c1-17-22(13-19(14-23(17)34)29(41)39-32(15-40(3)16-32)31-37-11-4-12-38-31)21-9-10-24-25(27(21)35)26(30(42)36-2)28(43-24)18-5-7-20(33)8-6-18/h4-14H,15-16H2,1-3H3,(H,36,42)(H,39,41)
InChIKeyDTMYACUKZYTQFM-UHFFFAOYSA-N
XLogP5.21
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 55.21
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-[(1-methyl-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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71766305) is 4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-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-[(1-methyl-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-[(1-methyl-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)CN(C)C4)cc(F)c3C)c(F)c12.
What is the InChIKey of 4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is DTMYACUKZYTQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O3/c1-17-22(13-19(14-23(17)34)29(41)39-32(15-40(3)16-32)31-37-11-4-12-38-31)21-9-10-24-25(27(21)35)26(30(42)36-2)28(43-24)18-5-7-20(33)8-6-18/h4-14H,15-16H2,1-3H3,(H,36,42)(H,39,41).
What are the key properties of 4-fluoro-5-[3-fluoro-2-methyl-5-[(1-methyl-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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 585.59 g/mol, XLogP of 5.21, 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-[(1-methyl-3-pyrimidin-2-ylazetidin-3-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71766305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).