N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C21H24FN7O — CID 166173621

IUPACN-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4)nn2)cc(F)c1-c1cn[nH]c1
InChIInChI=1S/C21H24FN7O/c1-29(15-7-13-3-4-14(8-15)25-13)19-6-5-17(27-28-19)18-9-16(22)20(21(26-18)30-2)12-10-23-24-11-12/h5-6,9-11,13-15,25H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyKHAGHXXCMIMHGS-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.80
Rot. Bonds5

About N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 166173621) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID166173621
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC NameN-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4)nn2)cc(F)c1-c1cn[nH]c1
InChIInChI=1S/C21H24FN7O/c1-29(15-7-13-3-4-14(8-15)25-13)19-6-5-17(27-28-19)18-9-16(22)20(21(26-18)30-2)12-10-23-24-11-12/h5-6,9-11,13-15,25H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyKHAGHXXCMIMHGS-UHFFFAOYSA-N
XLogP2.80
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 166173621) is N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is COc1nc(-c2ccc(N(C)C3CC4CCC(C3)N4)nn2)cc(F)c1-c1cn[nH]c1.
What is the InChIKey of N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is KHAGHXXCMIMHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-29(15-7-13-3-4-14(8-15)25-13)19-6-5-17(27-28-19)18-9-16(22)20(21(26-18)30-2)12-10-23-24-11-12/h5-6,9-11,13-15,25H,3-4,7-8H2,1-2H3,(H,23,24).
What are the key properties of N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 409.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-fluoro-6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyridazin-3-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 166173621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).