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

C22H21N5O2 — CID 163303168

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3cc(-c4c[nH]c5ncccc45)nn3C)c2)C1=O
InChIInChI=1S/C22H21N5O2/c1-26-10-8-22(29,21(26)28)15-6-3-5-14(11-15)19-12-18(25-27(19)2)17-13-24-20-16(17)7-4-9-23-20/h3-7,9,11-13,29H,8,10H2,1-2H3,(H,23,24)/t22-/m1/s1
InChIKeyKDZMSTWFLKPGJV-JOCHJYFZSA-N
MW387.44 g/mol
LogP2.68
Rot. Bonds3

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

(3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303168) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one
PubChem CID163303168
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3cc(-c4c[nH]c5ncccc45)nn3C)c2)C1=O
InChIInChI=1S/C22H21N5O2/c1-26-10-8-22(29,21(26)28)15-6-3-5-14(11-15)19-12-18(25-27(19)2)17-13-24-20-16(17)7-4-9-23-20/h3-7,9,11-13,29H,8,10H2,1-2H3,(H,23,24)/t22-/m1/s1
InChIKeyKDZMSTWFLKPGJV-JOCHJYFZSA-N
XLogP2.68
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one (CID 163303168) is (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3cc(-c4c[nH]c5ncccc45)nn3C)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one?
The InChIKey is KDZMSTWFLKPGJV-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-26-10-8-22(29,21(26)28)15-6-3-5-14(11-15)19-12-18(25-27(19)2)17-13-24-20-16(17)7-4-9-23-20/h3-7,9,11-13,29H,8,10H2,1-2H3,(H,23,24)/t22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one has a molecular weight of 387.44 g/mol, XLogP of 2.68, 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-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-5-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).