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

C22H22BrN7O3 — CID 89183949

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCCc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1
InChIInChI=1S/C22H22BrN7O3/c1-2-12-8-13-16(9-25-12)29(28-20(13)21(24)32)10-19(31)30-14-6-11(14)7-15(30)22(33)27-18-5-3-4-17(23)26-18/h3-5,8-9,11,14-15H,2,6-7,10H2,1H3,(H2,24,32)(H,26,27,33)/t11-,14-,15+/m1/s1
InChIKeyLAKYEOCOYLFUSP-DFBGVHRSSA-N
MW512.37 g/mol
LogP1.88
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethylpyrazolo[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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 89183949) has the molecular formula C22H22BrN7O3 and a molecular weight of 512.37 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]-5-ethylpyrazolo[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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID89183949
Molecular FormulaC22H22BrN7O3
Molecular Weight512.37 g/mol
Exact Mass511.10
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCCc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1
InChIInChI=1S/C22H22BrN7O3/c1-2-12-8-13-16(9-25-12)29(28-20(13)21(24)32)10-19(31)30-14-6-11(14)7-15(30)22(33)27-18-5-3-4-17(23)26-18/h3-5,8-9,11,14-15H,2,6-7,10H2,1H3,(H2,24,32)(H,26,27,33)/t11-,14-,15+/m1/s1
InChIKeyLAKYEOCOYLFUSP-DFBGVHRSSA-N
XLogP1.88
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 51.88
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]-5-ethylpyrazolo[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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide (CID 89183949) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethylpyrazolo[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]-5-ethylpyrazolo[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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide is CCc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cn1.
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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is LAKYEOCOYLFUSP-DFBGVHRSSA-N. The full InChI is InChI=1S/C22H22BrN7O3/c1-2-12-8-13-16(9-25-12)29(28-20(13)21(24)32)10-19(31)30-14-6-11(14)7-15(30)22(33)27-18-5-3-4-17(23)26-18/h3-5,8-9,11,14-15H,2,6-7,10H2,1H3,(H2,24,32)(H,26,27,33)/t11-,14-,15+/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]-5-ethylpyrazolo[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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 512.37 g/mol, XLogP of 1.88, 6 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]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 89183949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).