5-fluoro-2-methyl-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

C23H23FN6O — CID 156527148

IUPAC5-fluoro-2-methyl-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
SMILESCc1c(C#N)cc(F)cc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CC(C3)O4)cc12
InChIInChI=1S/C23H23FN6O/c1-12-15(8-25)4-16(24)5-19(12)13(2)27-23-20-7-22(26-9-21(20)14(3)28-29-23)30-10-17-6-18(11-30)31-17/h4-5,7,9,13,17-18H,6,10-11H2,1-3H3,(H,27,29)/t13-,17?,18?/m1/s1
InChIKeyFHQMJLXNRPDQIN-NLNFPOJYSA-N
MW418.48 g/mol
LogP3.80
Rot. Bonds4

About 5-fluoro-2-methyl-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

5-fluoro-2-methyl-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 156527148) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-fluoro-2-methyl-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 Name5-fluoro-2-methyl-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 CID156527148
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-fluoro-2-methyl-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
SMILESCc1c(C#N)cc(F)cc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CC(C3)O4)cc12
InChIInChI=1S/C23H23FN6O/c1-12-15(8-25)4-16(24)5-19(12)13(2)27-23-20-7-22(26-9-21(20)14(3)28-29-23)30-10-17-6-18(11-30)31-17/h4-5,7,9,13,17-18H,6,10-11H2,1-3H3,(H,27,29)/t13-,17?,18?/m1/s1
InChIKeyFHQMJLXNRPDQIN-NLNFPOJYSA-N
XLogP3.80
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-methyl-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 5-fluoro-2-methyl-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 5-fluoro-2-methyl-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 156527148) is 5-fluoro-2-methyl-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 5-fluoro-2-methyl-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 5-fluoro-2-methyl-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 Cc1c(C#N)cc(F)cc1[C@@H](C)Nc1nnc(C)c2cnc(N3CC4CC(C3)O4)cc12.
What is the InChIKey of 5-fluoro-2-methyl-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 FHQMJLXNRPDQIN-NLNFPOJYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-12-15(8-25)4-16(24)5-19(12)13(2)27-23-20-7-22(26-9-21(20)14(3)28-29-23)30-10-17-6-18(11-30)31-17/h4-5,7,9,13,17-18H,6,10-11H2,1-3H3,(H,27,29)/t13-,17?,18?/m1/s1.
What are the key properties of 5-fluoro-2-methyl-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?
5-fluoro-2-methyl-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 418.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-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 156527148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).