2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine

C20H22F3N7S — CID 155796557

IUPAC2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine
SMILESCC1(C)C2CNCC1CN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)C2
InChIInChI=1S/C20H22F3N7S/c1-19(2)11-6-24-7-12(19)10-30(9-11)18-28-16-17(29-18)27-14(8-26-16)31-13-4-3-5-25-15(13)20(21,22)23/h3-5,8,11-12,24H,6-7,9-10H2,1-2H3,(H,26,27,28,29)
InChIKeySYNSJHGPIFWRKS-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.60
Rot. Bonds3

About 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine

2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine (PubChem CID 155796557) has the molecular formula C20H22F3N7S and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine
PubChem CID155796557
Molecular FormulaC20H22F3N7S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine
SMILESCC1(C)C2CNCC1CN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)C2
InChIInChI=1S/C20H22F3N7S/c1-19(2)11-6-24-7-12(19)10-30(9-11)18-28-16-17(29-18)27-14(8-26-16)31-13-4-3-5-25-15(13)20(21,22)23/h3-5,8,11-12,24H,6-7,9-10H2,1-2H3,(H,26,27,28,29)
InChIKeySYNSJHGPIFWRKS-UHFFFAOYSA-N
XLogP3.60
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine?
The IUPAC name of 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine (CID 155796557) is 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine.
What is the SMILES notation for 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine?
The canonical SMILES for 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine is CC1(C)C2CNCC1CN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)C2.
What is the InChIKey of 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine?
The InChIKey is SYNSJHGPIFWRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7S/c1-19(2)11-6-24-7-12(19)10-30(9-11)18-28-16-17(29-18)27-14(8-26-16)31-13-4-3-5-25-15(13)20(21,22)23/h3-5,8,11-12,24H,6-7,9-10H2,1-2H3,(H,26,27,28,29).
What are the key properties of 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine?
2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine has a molecular weight of 449.51 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazine is sourced from PubChem (CID 155796557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).