N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

C22H23F2N5O2 — CID 168954209

IUPACN-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CCOCC3)cnc12
InChIInChI=1S/C22H23F2N5O2/c1-13(16-4-3-5-18-20(16)31-12-22(18,23)24)26-21-17-10-15(29-6-8-30-9-7-29)11-25-19(17)14(2)27-28-21/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyQZKVZRBXQFNWBE-CYBMUJFWSA-N
MW427.46 g/mol
LogP3.83
Rot. Bonds4

About N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 168954209) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
PubChem CID168954209
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC NameN-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CCOCC3)cnc12
InChIInChI=1S/C22H23F2N5O2/c1-13(16-4-3-5-18-20(16)31-12-22(18,23)24)26-21-17-10-15(29-6-8-30-9-7-29)11-25-19(17)14(2)27-28-21/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyQZKVZRBXQFNWBE-CYBMUJFWSA-N
XLogP3.83
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (CID 168954209) is N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CCOCC3)cnc12.
What is the InChIKey of N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
The InChIKey is QZKVZRBXQFNWBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13(16-4-3-5-18-20(16)31-12-22(18,23)24)26-21-17-10-15(29-6-8-30-9-7-29)11-25-19(17)14(2)27-28-21/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?
N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 427.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 168954209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).