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

C22H22BrN7O3 — CID 89184226

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCc1cc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@@H]34)c2cn1
InChIInChI=1S/C22H22BrN7O3/c1-11-6-12-14(9-25-11)29(28-19(12)20(24)32)10-18(31)30-13(7-22(2)8-15(22)30)21(33)27-17-5-3-4-16(23)26-17/h3-6,9,13,15H,7-8,10H2,1-2H3,(H2,24,32)(H,26,27,33)/t13-,15+,22-/m0/s1
InChIKeyRQSGAFKFWASFPG-IEROGBPDSA-N
MW512.37 g/mol
LogP2.01
Rot. Bonds5

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

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 89184226) 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]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID89184226
Molecular FormulaC22H22BrN7O3
Molecular Weight512.37 g/mol
Exact Mass511.10
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCc1cc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@@H]34)c2cn1
InChIInChI=1S/C22H22BrN7O3/c1-11-6-12-14(9-25-11)29(28-19(12)20(24)32)10-18(31)30-13(7-22(2)8-15(22)30)21(33)27-17-5-3-4-16(23)26-17/h3-6,9,13,15H,7-8,10H2,1-2H3,(H2,24,32)(H,26,27,33)/t13-,15+,22-/m0/s1
InChIKeyRQSGAFKFWASFPG-IEROGBPDSA-N
XLogP2.01
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 52.01
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]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide (CID 89184226) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide is Cc1cc2c(C(N)=O)nn(CC(=O)N3[C@H](C(=O)Nc4cccc(Br)n4)C[C@@]4(C)C[C@@H]34)c2cn1.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is RQSGAFKFWASFPG-IEROGBPDSA-N. The full InChI is InChI=1S/C22H22BrN7O3/c1-11-6-12-14(9-25-11)29(28-19(12)20(24)32)10-18(31)30-13(7-22(2)8-15(22)30)21(33)27-17-5-3-4-16(23)26-17/h3-6,9,13,15H,7-8,10H2,1-2H3,(H2,24,32)(H,26,27,33)/t13-,15+,22-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 512.37 g/mol, XLogP of 2.01, 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]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 89184226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).