3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C22H25N7O3 — CID 175842115

IUPAC3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4C(=O)O)nn2)ccc1-n1cccn1
InChIInChI=1S/C22H25N7O3/c1-27(16-12-14-4-5-15(13-16)29(14)22(30)31)20-9-7-18(25-26-20)17-6-8-19(21(24-17)32-2)28-11-3-10-23-28/h3,6-11,14-16H,4-5,12-13H2,1-2H3,(H,30,31)
InChIKeyNBAXXKVXDUVXCF-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.84
Rot. Bonds5

About 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175842115) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID175842115
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4C(=O)O)nn2)ccc1-n1cccn1
InChIInChI=1S/C22H25N7O3/c1-27(16-12-14-4-5-15(13-16)29(14)22(30)31)20-9-7-18(25-26-20)17-6-8-19(21(24-17)32-2)28-11-3-10-23-28/h3,6-11,14-16H,4-5,12-13H2,1-2H3,(H,30,31)
InChIKeyNBAXXKVXDUVXCF-UHFFFAOYSA-N
XLogP2.84
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 175842115) is 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4C(=O)O)nn2)ccc1-n1cccn1.
What is the InChIKey of 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is NBAXXKVXDUVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-27(16-12-14-4-5-15(13-16)29(14)22(30)31)20-9-7-18(25-26-20)17-6-8-19(21(24-17)32-2)28-11-3-10-23-28/h3,6-11,14-16H,4-5,12-13H2,1-2H3,(H,30,31).
What are the key properties of 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 435.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175842115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).