(3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone

C29H30F2N4O2 — CID 71457626

IUPAC(3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone
SMILESCCc1cnc(N2CCC(C3Cc4cc(-c5ccc(C(=O)N6CC(F)(F)C6)cc5)ccc4O3)CC2)nc1
InChIInChI=1S/C29H30F2N4O2/c1-2-19-15-32-28(33-16-19)34-11-9-21(10-12-34)26-14-24-13-23(7-8-25(24)37-26)20-3-5-22(6-4-20)27(36)35-17-29(30,31)18-35/h3-8,13,15-16,21,26H,2,9-12,14,17-18H2,1H3
InChIKeyFOJPWGYUEJZZID-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.02
Rot. Bonds5

About (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone

(3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone (PubChem CID 71457626) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone
PubChem CID71457626
Molecular FormulaC29H30F2N4O2
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name(3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone
SMILESCCc1cnc(N2CCC(C3Cc4cc(-c5ccc(C(=O)N6CC(F)(F)C6)cc5)ccc4O3)CC2)nc1
InChIInChI=1S/C29H30F2N4O2/c1-2-19-15-32-28(33-16-19)34-11-9-21(10-12-34)26-14-24-13-23(7-8-25(24)37-26)20-3-5-22(6-4-20)27(36)35-17-29(30,31)18-35/h3-8,13,15-16,21,26H,2,9-12,14,17-18H2,1H3
InChIKeyFOJPWGYUEJZZID-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone (CID 71457626) is (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone is CCc1cnc(N2CCC(C3Cc4cc(-c5ccc(C(=O)N6CC(F)(F)C6)cc5)ccc4O3)CC2)nc1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone?
The InChIKey is FOJPWGYUEJZZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c1-2-19-15-32-28(33-16-19)34-11-9-21(10-12-34)26-14-24-13-23(7-8-25(24)37-26)20-3-5-22(6-4-20)27(36)35-17-29(30,31)18-35/h3-8,13,15-16,21,26H,2,9-12,14,17-18H2,1H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone?
(3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone has a molecular weight of 504.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone is sourced from PubChem (CID 71457626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).