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

C20H18N6O2 — CID 163303398

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-n3cnc(-c4c[nH]c5ncccc45)n3)c2)C1=O
InChIInChI=1S/C20H18N6O2/c1-25-9-7-20(28,19(25)27)13-4-2-5-14(10-13)26-12-23-18(24-26)16-11-22-17-15(16)6-3-8-21-17/h2-6,8,10-12,28H,7,9H2,1H3,(H,21,22)/t20-/m1/s1
InChIKeyNWHHEJIJFFDVEW-HXUWFJFHSA-N
MW374.40 g/mol
LogP1.86
Rot. Bonds3

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

(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303398) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one
PubChem CID163303398
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-n3cnc(-c4c[nH]c5ncccc45)n3)c2)C1=O
InChIInChI=1S/C20H18N6O2/c1-25-9-7-20(28,19(25)27)13-4-2-5-14(10-13)26-12-23-18(24-26)16-11-22-17-15(16)6-3-8-21-17/h2-6,8,10-12,28H,7,9H2,1H3,(H,21,22)/t20-/m1/s1
InChIKeyNWHHEJIJFFDVEW-HXUWFJFHSA-N
XLogP1.86
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-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-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one (CID 163303398) is (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-n3cnc(-c4c[nH]c5ncccc45)n3)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one?
The InChIKey is NWHHEJIJFFDVEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-25-9-7-20(28,19(25)27)13-4-2-5-14(10-13)26-12-23-18(24-26)16-11-22-17-15(16)6-3-8-21-17/h2-6,8,10-12,28H,7,9H2,1H3,(H,21,22)/t20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one has a molecular weight of 374.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazol-1-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).