(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C23H27F3N4O2 — CID 158160374

IUPAC(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(F)(F)C4)ncc3F)C2)cc1
InChIInChI=1S/C23H27F3N4O2/c1-15(11-16(2)31)17-3-5-18(6-4-17)32-19-7-9-29(13-19)21-20(24)12-27-22(28-21)30-10-8-23(25,26)14-30/h3-6,12,15,19H,7-11,13-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyFWEUKALAPKBYSY-DNVCBOLYSA-N
MW448.49 g/mol
LogP4.20
Rot. Bonds7

About (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158160374) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID158160374
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(F)(F)C4)ncc3F)C2)cc1
InChIInChI=1S/C23H27F3N4O2/c1-15(11-16(2)31)17-3-5-18(6-4-17)32-19-7-9-29(13-19)21-20(24)12-27-22(28-21)30-10-8-23(25,26)14-30/h3-6,12,15,19H,7-11,13-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyFWEUKALAPKBYSY-DNVCBOLYSA-N
XLogP4.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one with MolForge

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Related Compounds

(4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159407633
(4R)-4-[4-[(3R)-1-[3-chloro-2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158505412
(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159714756
(4R)-4-[4-[1-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 162170036
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153169982
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153063570
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825157

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 158160374) is (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(F)(F)C4)ncc3F)C2)cc1.
What is the InChIKey of (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is FWEUKALAPKBYSY-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-15(11-16(2)31)17-3-5-18(6-4-17)32-19-7-9-29(13-19)21-20(24)12-27-22(28-21)30-10-8-23(25,26)14-30/h3-6,12,15,19H,7-11,13-14H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 448.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158160374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).