(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C21H26N2O2S — CID 161006415

IUPAC(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCSc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)cn1
InChIInChI=1S/C21H26N2O2S/c1-15(12-16(2)24)17-4-7-19(8-5-17)25-20-10-11-23(14-20)18-6-9-21(26-3)22-13-18/h4-9,13,15,20H,10-12,14H2,1-3H3/t15-,20?/m1/s1
InChIKeyTWOFIDVSKZVHTA-IWPPFLRJSA-N
MW370.52 g/mol
LogP4.54
Rot. Bonds7

About (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 161006415) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID161006415
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCSc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)cn1
InChIInChI=1S/C21H26N2O2S/c1-15(12-16(2)24)17-4-7-19(8-5-17)25-20-10-11-23(14-20)18-6-9-21(26-3)22-13-18/h4-9,13,15,20H,10-12,14H2,1-3H3/t15-,20?/m1/s1
InChIKeyTWOFIDVSKZVHTA-IWPPFLRJSA-N
XLogP4.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
(4R)-4-[4-[1-(5-methyl-2-propoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157334363
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945
4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
(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-[(3R)-1-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158568488
(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153169982
(4R)-4-[4-[1-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 162170036
(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158160374

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 161006415) is (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CSc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)cn1.
What is the InChIKey of (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is TWOFIDVSKZVHTA-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(12-16(2)24)17-4-7-19(8-5-17)25-20-10-11-23(14-20)18-6-9-21(26-3)22-13-18/h4-9,13,15,20H,10-12,14H2,1-3H3/t15-,20?/m1/s1.
What are the key properties of (4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 370.52 g/mol, XLogP of 4.54, 7 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-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 161006415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).