1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea

C22H23F3N4O2 — CID 170776407

IUPAC1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea
SMILESCc1c([C@H](NC(=O)Nc2cnc(C3CC(F)C3)nc2)C(C)C)oc2c(F)cc(F)cc12
InChIInChI=1S/C22H23F3N4O2/c1-10(2)18(19-11(3)16-6-14(24)7-17(25)20(16)31-19)29-22(30)28-15-8-26-21(27-9-15)12-4-13(23)5-12/h6-10,12-13,18H,4-5H2,1-3H3,(H2,28,29,30)/t12?,13?,18-/m1/s1
InChIKeyODYMLFFFLBOHRD-PWGQDJSOSA-N
MW432.45 g/mol
LogP5.54
Rot. Bonds5

About 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea

1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea (PubChem CID 170776407) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea
PubChem CID170776407
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea
SMILESCc1c([C@H](NC(=O)Nc2cnc(C3CC(F)C3)nc2)C(C)C)oc2c(F)cc(F)cc12
InChIInChI=1S/C22H23F3N4O2/c1-10(2)18(19-11(3)16-6-14(24)7-17(25)20(16)31-19)29-22(30)28-15-8-26-21(27-9-15)12-4-13(23)5-12/h6-10,12-13,18H,4-5H2,1-3H3,(H2,28,29,30)/t12?,13?,18-/m1/s1
InChIKeyODYMLFFFLBOHRD-PWGQDJSOSA-N
XLogP5.54
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea?
The IUPAC name of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea (CID 170776407) is 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea is Cc1c([C@H](NC(=O)Nc2cnc(C3CC(F)C3)nc2)C(C)C)oc2c(F)cc(F)cc12.
What is the InChIKey of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea?
The InChIKey is ODYMLFFFLBOHRD-PWGQDJSOSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-10(2)18(19-11(3)16-6-14(24)7-17(25)20(16)31-19)29-22(30)28-15-8-26-21(27-9-15)12-4-13(23)5-12/h6-10,12-13,18H,4-5H2,1-3H3,(H2,28,29,30)/t12?,13?,18-/m1/s1.
What are the key properties of 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea?
1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea has a molecular weight of 432.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-fluorocyclobutyl)pyrimidin-5-yl]urea is sourced from PubChem (CID 170776407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).