(4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one

C18H19ClFN3O — CID 148609509

IUPAC(4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3nc(Cl)ncc3F)C2)cc1
InChIInChI=1S/C18H19ClFN3O/c1-11(7-12(2)24)13-3-5-14(6-4-13)15-9-23(10-15)17-16(20)8-21-18(19)22-17/h3-6,8,11,15H,7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyNEBXYFXVFDATSN-LLVKDONJSA-N
MW347.82 g/mol
LogP3.96
Rot. Bonds5

About (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 148609509) has the molecular formula C18H19ClFN3O and a molecular weight of 347.82 g/mol. Its IUPAC name is (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
PubChem CID148609509
Molecular FormulaC18H19ClFN3O
Molecular Weight347.82 g/mol
Exact Mass347.12
IUPAC Name(4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3nc(Cl)ncc3F)C2)cc1
InChIInChI=1S/C18H19ClFN3O/c1-11(7-12(2)24)13-3-5-14(6-4-13)15-9-23(10-15)17-16(20)8-21-18(19)22-17/h3-6,8,11,15H,7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyNEBXYFXVFDATSN-LLVKDONJSA-N
XLogP3.96
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one (CID 148609509) is (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(C2CN(c3nc(Cl)ncc3F)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is NEBXYFXVFDATSN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClFN3O/c1-11(7-12(2)24)13-3-5-14(6-4-13)15-9-23(10-15)17-16(20)8-21-18(19)22-17/h3-6,8,11,15H,7,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 347.82 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 148609509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).