(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide

C13H13ClN4O2 — CID 20680672

IUPAC(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2cc3nc(Cl)ccc3[nH]2)C1=O
InChIInChI=1S/C13H13ClN4O2/c14-11-2-1-9-10(17-11)5-7(16-9)6-18-4-3-8(12(15)19)13(18)20/h1-2,5,8,16H,3-4,6H2,(H2,15,19)/t8-/m0/s1
InChIKeyVPFKZFOFQJXGDI-QMMMGPOBSA-N
MW292.73 g/mol
LogP1.05
Rot. Bonds3

About (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 20680672) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID20680672
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2cc3nc(Cl)ccc3[nH]2)C1=O
InChIInChI=1S/C13H13ClN4O2/c14-11-2-1-9-10(17-11)5-7(16-9)6-18-4-3-8(12(15)19)13(18)20/h1-2,5,8,16H,3-4,6H2,(H2,15,19)/t8-/m0/s1
InChIKeyVPFKZFOFQJXGDI-QMMMGPOBSA-N
XLogP1.05
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 20680672) is (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(Cc2cc3nc(Cl)ccc3[nH]2)C1=O.
What is the InChIKey of (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is VPFKZFOFQJXGDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-11-2-1-9-10(17-11)5-7(16-9)6-18-4-3-8(12(15)19)13(18)20/h1-2,5,8,16H,3-4,6H2,(H2,15,19)/t8-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 292.73 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20680672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).