(3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one

C22H20N4O2S — CID 163303125

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
SMILESCc1cnc2[nH]cc(-c3nc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)cs3)c2c1
InChIInChI=1S/C22H20N4O2S/c1-13-8-16-17(11-24-19(16)23-10-13)20-25-18(12-29-20)14-4-3-5-15(9-14)22(28)6-7-26(2)21(22)27/h3-5,8-12,28H,6-7H2,1-2H3,(H,23,24)/t22-/m1/s1
InChIKeyOPEVEQSGEUZLST-JOCHJYFZSA-N
MW404.50 g/mol
LogP3.71
Rot. Bonds3

About (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303125) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
PubChem CID163303125
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
SMILESCc1cnc2[nH]cc(-c3nc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)cs3)c2c1
InChIInChI=1S/C22H20N4O2S/c1-13-8-16-17(11-24-19(16)23-10-13)20-25-18(12-29-20)14-4-3-5-15(9-14)22(28)6-7-26(2)21(22)27/h3-5,8-12,28H,6-7H2,1-2H3,(H,23,24)/t22-/m1/s1
InChIKeyOPEVEQSGEUZLST-JOCHJYFZSA-N
XLogP3.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one (CID 163303125) is (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one is Cc1cnc2[nH]cc(-c3nc(-c4cccc([C@]5(O)CCN(C)C5=O)c4)cs3)c2c1.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The InChIKey is OPEVEQSGEUZLST-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-13-8-16-17(11-24-19(16)23-10-13)20-25-18(12-29-20)14-4-3-5-15(9-14)22(28)6-7-26(2)21(22)27/h3-5,8-12,28H,6-7H2,1-2H3,(H,23,24)/t22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one has a molecular weight of 404.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).