4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile

C20H18F3N7S — CID 145425668

About 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile

4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile (PubChem CID 145425668) has the molecular formula C20H18F3N7S and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile
• PubChem CID: 145425668
• Molecular Formula: C20H18F3N7S
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.13
• IUPAC Name: 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile
• SMILES: Cc1ncc(SNC23CCC(C#N)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
• InChI: InChI=1S/C20H18F3N7S/c1-11-13(14-6-27-17-16(25)28-15(7-30(14)17)20(21,22)23)4-12(5-26-11)31-29-19-3-2-18(8-19,9-19)10-24/h4-7,29H,2-3,8-9H2,1H3,(H2,25,28)
• InChIKey: REHVZASCJIJCJH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 104.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile?

The IUPAC name of 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile (CID 145425668) is 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile.

What is the SMILES notation for 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile?

The canonical SMILES for 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile is Cc1ncc(SNC23CCC(C#N)(C2)C3)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.

What is the InChIKey of 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile?

The InChIKey is REHVZASCJIJCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7S/c1-11-13(14-6-27-17-16(25)28-15(7-30(14)17)20(21,22)23)4-12(5-26-11)31-29-19-3-2-18(8-19,9-19)10-24/h4-7,29H,2-3,8-9H2,1H3,(H2,25,28).

What are the key properties of 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile?

4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile has a molecular weight of 445.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-6-methyl-3-pyridinyl]sulfanylamino]bicyclo[2.1.1]hexane-1-carbonitrile is sourced from PubChem (CID 145425668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).