(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

C21H25F3N4O — CID 152994788

IUPAC(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3nc(N(C)CC(F)F)ncc3F)C2)cc1
InChIInChI=1S/C21H25F3N4O/c1-13(8-14(2)29)15-4-6-16(7-5-15)17-10-28(11-17)20-18(22)9-25-21(26-20)27(3)12-19(23)24/h4-7,9,13,17,19H,8,10-12H2,1-3H3/t13-/m1/s1
InChIKeyUWZLAEWNKHFQSW-CYBMUJFWSA-N
MW406.45 g/mol
LogP4.00
Rot. Bonds8

About (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 152994788) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
PubChem CID152994788
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3nc(N(C)CC(F)F)ncc3F)C2)cc1
InChIInChI=1S/C21H25F3N4O/c1-13(8-14(2)29)15-4-6-16(7-5-15)17-10-28(11-17)20-18(22)9-25-21(26-20)27(3)12-19(23)24/h4-7,9,13,17,19H,8,10-12H2,1-3H3/t13-/m1/s1
InChIKeyUWZLAEWNKHFQSW-CYBMUJFWSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (CID 152994788) is (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(C2CN(c3nc(N(C)CC(F)F)ncc3F)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is UWZLAEWNKHFQSW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-13(8-14(2)29)15-4-6-16(7-5-15)17-10-28(11-17)20-18(22)9-25-21(26-20)27(3)12-19(23)24/h4-7,9,13,17,19H,8,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 406.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 152994788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).