2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite

C20H21F4N5OS — CID 156817938

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite
SMILESCOc1ncc(C(F)(F)F)cc1SF.Cn1c(CN2CC3CC3C2)nc2ncccc21
InChIInChI=1S/C13H16N4.C7H5F4NOS/c1-16-11-3-2-4-14-13(11)15-12(16)8-17-6-9-5-10(9)7-17;1-13-6-5(14-11)2-4(3-12-6)7(8,9)10/h2-4,9-10H,5-8H2,1H3;2-3H,1H3
InChIKeyCIOYPYCKSAQDGJ-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.51
Rot. Bonds4

About 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite

2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite (PubChem CID 156817938) has the molecular formula C20H21F4N5OS and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite
PubChem CID156817938
Molecular FormulaC20H21F4N5OS
Molecular Weight455.48 g/mol
Exact Mass455.14
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite
SMILESCOc1ncc(C(F)(F)F)cc1SF.Cn1c(CN2CC3CC3C2)nc2ncccc21
InChIInChI=1S/C13H16N4.C7H5F4NOS/c1-16-11-3-2-4-14-13(11)15-12(16)8-17-6-9-5-10(9)7-17;1-13-6-5(14-11)2-4(3-12-6)7(8,9)10/h2-4,9-10H,5-8H2,1H3;2-3H,1H3
InChIKeyCIOYPYCKSAQDGJ-UHFFFAOYSA-N
XLogP4.51
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite (CID 156817938) is 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite is COc1ncc(C(F)(F)F)cc1SF.Cn1c(CN2CC3CC3C2)nc2ncccc21.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite?
The InChIKey is CIOYPYCKSAQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.C7H5F4NOS/c1-16-11-3-2-4-14-13(11)15-12(16)8-17-6-9-5-10(9)7-17;1-13-6-5(14-11)2-4(3-12-6)7(8,9)10/h2-4,9-10H,5-8H2,1H3;2-3H,1H3.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite?
2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite has a molecular weight of 455.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-methylimidazo[4,5-b]pyridine;[2-methoxy-5-(trifluoromethyl)-3-pyridinyl] thiohypofluorite is sourced from PubChem (CID 156817938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).