2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile

C26H28F3N7 — CID 158357837

IUPAC2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3C[C@H]4CC[C@@H]3CN4CC(F)(F)F)cc12
InChIInChI=1S/C26H28F3N7/c1-15-18(10-30)5-4-6-21(15)16(2)32-25-22-9-24(31-11-23(22)17(3)33-34-25)36-13-19-7-8-20(36)12-35(19)14-26(27,28)29/h4-6,9,11,16,19-20H,7-8,12-14H2,1-3H3,(H,32,34)/t16-,19-,20-/m1/s1
InChIKeyGTCGGHUTLPJLEM-NSISKUIASA-N
MW495.55 g/mol
LogP4.90
Rot. Bonds5

About 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile

2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile (PubChem CID 158357837) has the molecular formula C26H28F3N7 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
PubChem CID158357837
Molecular FormulaC26H28F3N7
Molecular Weight495.55 g/mol
Exact Mass495.24
IUPAC Name2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3C[C@H]4CC[C@@H]3CN4CC(F)(F)F)cc12
InChIInChI=1S/C26H28F3N7/c1-15-18(10-30)5-4-6-21(15)16(2)32-25-22-9-24(31-11-23(22)17(3)33-34-25)36-13-19-7-8-20(36)12-35(19)14-26(27,28)29/h4-6,9,11,16,19-20H,7-8,12-14H2,1-3H3,(H,32,34)/t16-,19-,20-/m1/s1
InChIKeyGTCGGHUTLPJLEM-NSISKUIASA-N
XLogP4.90
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-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-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile (CID 158357837) is 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3C[C@H]4CC[C@@H]3CN4CC(F)(F)F)cc12.
What is the InChIKey of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The InChIKey is GTCGGHUTLPJLEM-NSISKUIASA-N. The full InChI is InChI=1S/C26H28F3N7/c1-15-18(10-30)5-4-6-21(15)16(2)32-25-22-9-24(31-11-23(22)17(3)33-34-25)36-13-19-7-8-20(36)12-35(19)14-26(27,28)29/h4-6,9,11,16,19-20H,7-8,12-14H2,1-3H3,(H,32,34)/t16-,19-,20-/m1/s1.
What are the key properties of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile has a molecular weight of 495.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1R)-1-[[4-methyl-7-[(1R,4R)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 158357837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).