1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide

C21H20BrN7O3 — CID 89184089

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCc1nccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C21H20BrN7O3/c1-10-19-12(5-6-24-10)18(20(23)31)27-28(19)9-17(30)29-13-7-11(13)8-14(29)21(32)26-16-4-2-3-15(22)25-16/h2-6,11,13-14H,7-9H2,1H3,(H2,23,31)(H,25,26,32)/t11-,13-,14+/m1/s1
InChIKeyOVBBBMGIWKJAFA-BNOWGMLFSA-N
MW498.34 g/mol
LogP1.62
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 89184089) has the molecular formula C21H20BrN7O3 and a molecular weight of 498.34 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]-7-methylpyrazolo[5,4-c]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]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID89184089
Molecular FormulaC21H20BrN7O3
Molecular Weight498.34 g/mol
Exact Mass497.08
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCc1nccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C21H20BrN7O3/c1-10-19-12(5-6-24-10)18(20(23)31)27-28(19)9-17(30)29-13-7-11(13)8-14(29)21(32)26-16-4-2-3-15(22)25-16/h2-6,11,13-14H,7-9H2,1H3,(H2,23,31)(H,25,26,32)/t11-,13-,14+/m1/s1
InChIKeyOVBBBMGIWKJAFA-BNOWGMLFSA-N
XLogP1.62
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-7-methylpyrazolo[5,4-c]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]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide (CID 89184089) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]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]-7-methylpyrazolo[5,4-c]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]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide is Cc1nccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c12.
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]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is OVBBBMGIWKJAFA-BNOWGMLFSA-N. The full InChI is InChI=1S/C21H20BrN7O3/c1-10-19-12(5-6-24-10)18(20(23)31)27-28(19)9-17(30)29-13-7-11(13)8-14(29)21(32)26-16-4-2-3-15(22)25-16/h2-6,11,13-14H,7-9H2,1H3,(H2,23,31)(H,25,26,32)/t11-,13-,14+/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]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 498.34 g/mol, XLogP of 1.62, 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]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 89184089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).