2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile

C25H25F3N6O — CID 170113133

About 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile

2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile (PubChem CID 170113133) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
• PubChem CID: 170113133
• Molecular Formula: C25H25F3N6O
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
• SMILES: Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2nc(C(F)(F)F)c(N3C4CCC3COC4)cc12
• InChI: InChI=1S/C25H25F3N6O/c1-13-16(10-29)5-4-6-19(13)14(2)30-24-20-9-21(34-17-7-8-18(34)12-35-11-17)23(25(26,27)28)31-22(20)15(3)32-33-24/h4-6,9,14,17-18H,7-8,11-12H2,1-3H3,(H,30,33)/t14-,17?,18?/m1/s1
• InChIKey: VDLULOCRKRYHPB-RWBZWWBESA-N
• XLogP: 5.07
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?

The IUPAC name of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile (CID 170113133) is 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile.

What is the SMILES notation for 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?

The canonical SMILES for 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2nc(C(F)(F)F)c(N3C4CCC3COC4)cc12.

What is the InChIKey of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?

The InChIKey is VDLULOCRKRYHPB-RWBZWWBESA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-13-16(10-29)5-4-6-19(13)14(2)30-24-20-9-21(34-17-7-8-18(34)12-35-11-17)23(25(26,27)28)31-22(20)15(3)32-33-24/h4-6,9,14,17-18H,7-8,11-12H2,1-3H3,(H,30,33)/t14-,17?,18?/m1/s1.

What are the key properties of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?

2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile has a molecular weight of 482.51 g/mol, XLogP of 5.07, 4 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-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 170113133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).