(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one

C22H22FN3O4S — CID 90964240

IUPAC(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESCCn1c(O)cc(S[C@@H]2CC(=O)N(Cc3ccc(Oc4ccc(F)cc4)nc3)C2)c1O
InChIInChI=1S/C22H22FN3O4S/c1-2-26-21(28)10-18(22(26)29)31-17-9-20(27)25(13-17)12-14-3-8-19(24-11-14)30-16-6-4-15(23)5-7-16/h3-8,10-11,17,28-29H,2,9,12-13H2,1H3/t17-/m1/s1
InChIKeyDTIOSOBSJBDZLQ-QGZVFWFLSA-N
MW443.50 g/mol
LogP4.14
Rot. Bonds7

About (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one

(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 90964240) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID90964240
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESCCn1c(O)cc(S[C@@H]2CC(=O)N(Cc3ccc(Oc4ccc(F)cc4)nc3)C2)c1O
InChIInChI=1S/C22H22FN3O4S/c1-2-26-21(28)10-18(22(26)29)31-17-9-20(27)25(13-17)12-14-3-8-19(24-11-14)30-16-6-4-15(23)5-7-16/h3-8,10-11,17,28-29H,2,9,12-13H2,1H3/t17-/m1/s1
InChIKeyDTIOSOBSJBDZLQ-QGZVFWFLSA-N
XLogP4.14
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one (CID 90964240) is (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one is CCn1c(O)cc(S[C@@H]2CC(=O)N(Cc3ccc(Oc4ccc(F)cc4)nc3)C2)c1O.
What is the InChIKey of (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is DTIOSOBSJBDZLQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-2-26-21(28)10-18(22(26)29)31-17-9-20(27)25(13-17)12-14-3-8-19(24-11-14)30-16-6-4-15(23)5-7-16/h3-8,10-11,17,28-29H,2,9,12-13H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one?
(4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 443.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90964240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).