2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile

C22H20F2N6O — CID 156526997

IUPAC2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1nnc(N[C@H](C)c2cc(F)cc(C#N)c2F)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C22H20F2N6O/c1-11(17-4-14(23)3-13(7-25)21(17)24)27-22-18-6-20(26-8-19(18)12(2)28-29-22)30-9-15-5-16(10-30)31-15/h3-4,6,8,11,15-16H,5,9-10H2,1-2H3,(H,27,29)/t11-,15?,16?/m1/s1
InChIKeyBADAAKBBSKSMGE-VHWKEVPUSA-N
MW422.44 g/mol
LogP3.63
Rot. Bonds4

About 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile

2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile (PubChem CID 156526997) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
PubChem CID156526997
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1nnc(N[C@H](C)c2cc(F)cc(C#N)c2F)c2cc(N3CC4CC(C3)O4)ncc12
InChIInChI=1S/C22H20F2N6O/c1-11(17-4-14(23)3-13(7-25)21(17)24)27-22-18-6-20(26-8-19(18)12(2)28-29-22)30-9-15-5-16(10-30)31-15/h3-4,6,8,11,15-16H,5,9-10H2,1-2H3,(H,27,29)/t11-,15?,16?/m1/s1
InChIKeyBADAAKBBSKSMGE-VHWKEVPUSA-N
XLogP3.63
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The IUPAC name of 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile (CID 156526997) is 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile is Cc1nnc(N[C@H](C)c2cc(F)cc(C#N)c2F)c2cc(N3CC4CC(C3)O4)ncc12.
What is the InChIKey of 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The InChIKey is BADAAKBBSKSMGE-VHWKEVPUSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-11(17-4-14(23)3-13(7-25)21(17)24)27-22-18-6-20(26-8-19(18)12(2)28-29-22)30-9-15-5-16(10-30)31-15/h3-4,6,8,11,15-16H,5,9-10H2,1-2H3,(H,27,29)/t11-,15?,16?/m1/s1.
What are the key properties of 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile has a molecular weight of 422.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-[(1R)-1-[[4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 156526997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).