(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

C22H24F3N3O2 — CID 161477351

IUPAC(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ncnc(OCC4CC4(F)F)c3F)C2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-13(7-14(2)29)15-3-5-16(6-4-15)17-9-28(10-17)20-19(23)21(27-12-26-20)30-11-18-8-22(18,24)25/h3-6,12-13,17-18H,7-11H2,1-2H3/t13-,18?/m1/s1
InChIKeyWDWSWCNHENBBNK-YJJYDOSJSA-N
MW419.45 g/mol
LogP4.34
Rot. Bonds8

About (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 161477351) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
PubChem CID161477351
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ncnc(OCC4CC4(F)F)c3F)C2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-13(7-14(2)29)15-3-5-16(6-4-15)17-9-28(10-17)20-19(23)21(27-12-26-20)30-11-18-8-22(18,24)25/h3-6,12-13,17-18H,7-11H2,1-2H3/t13-,18?/m1/s1
InChIKeyWDWSWCNHENBBNK-YJJYDOSJSA-N
XLogP4.34
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.34
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-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (CID 161477351) is (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(C2CN(c3ncnc(OCC4CC4(F)F)c3F)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is WDWSWCNHENBBNK-YJJYDOSJSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-13(7-14(2)29)15-3-5-16(6-4-15)17-9-28(10-17)20-19(23)21(27-12-26-20)30-11-18-8-22(18,24)25/h3-6,12-13,17-18H,7-11H2,1-2H3/t13-,18?/m1/s1.
What are the key properties of (4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 419.45 g/mol, XLogP of 4.34, 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-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 161477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).