1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

C20H18BrN7O3 — CID 134145794

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12
InChIInChI=1S/C20H18BrN7O3/c21-14-4-1-5-15(24-14)25-20(31)13-8-10-7-12(10)28(13)16(29)9-27-19-11(3-2-6-23-19)17(26-27)18(22)30/h1-6,10,12-13H,7-9H2,(H2,22,30)(H,24,25,31)/t10-,12-,13+/m1/s1
InChIKeySIMMYPMUOWJEQI-RTXFEEFZSA-N
MW484.31 g/mol
LogP1.32
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 134145794) has the molecular formula C20H18BrN7O3 and a molecular weight of 484.31 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID134145794
Molecular FormulaC20H18BrN7O3
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12
InChIInChI=1S/C20H18BrN7O3/c21-14-4-1-5-15(24-14)25-20(31)13-8-10-7-12(10)28(13)16(29)9-27-19-11(3-2-6-23-19)17(26-27)18(22)30/h1-6,10,12-13H,7-9H2,(H2,22,30)(H,24,25,31)/t10-,12-,13+/m1/s1
InChIKeySIMMYPMUOWJEQI-RTXFEEFZSA-N
XLogP1.32
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide (CID 134145794) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is SIMMYPMUOWJEQI-RTXFEEFZSA-N. The full InChI is InChI=1S/C20H18BrN7O3/c21-14-4-1-5-15(24-14)25-20(31)13-8-10-7-12(10)28(13)16(29)9-27-19-11(3-2-6-23-19)17(26-27)18(22)30/h1-6,10,12-13H,7-9H2,(H2,22,30)(H,24,25,31)/t10-,12-,13+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 484.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 134145794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).