6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine

C16H13F5N4O2S — CID 118581459

IUPAC6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(C)(=O)=O)nc2cc(C(C)(F)F)cnc21
InChIInChI=1S/C16H13F5N4O2S/c1-15(17,18)8-4-10-13(23-6-8)25(2)14(24-10)12-11(28(3,26)27)5-9(7-22-12)16(19,20)21/h4-7H,1-3H3
InChIKeyVRHCCUAJQFJXJF-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.56
Rot. Bonds3

About 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine

6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine (PubChem CID 118581459) has the molecular formula C16H13F5N4O2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
PubChem CID118581459
Molecular FormulaC16H13F5N4O2S
Molecular Weight420.36 g/mol
Exact Mass420.07
IUPAC Name6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(C)(=O)=O)nc2cc(C(C)(F)F)cnc21
InChIInChI=1S/C16H13F5N4O2S/c1-15(17,18)8-4-10-13(23-6-8)25(2)14(24-10)12-11(28(3,26)27)5-9(7-22-12)16(19,20)21/h4-7H,1-3H3
InChIKeyVRHCCUAJQFJXJF-UHFFFAOYSA-N
XLogP3.56
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine (CID 118581459) is 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine is Cn1c(-c2ncc(C(F)(F)F)cc2S(C)(=O)=O)nc2cc(C(C)(F)F)cnc21.
What is the InChIKey of 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine?
The InChIKey is VRHCCUAJQFJXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O2S/c1-15(17,18)8-4-10-13(23-6-8)25(2)14(24-10)12-11(28(3,26)27)5-9(7-22-12)16(19,20)21/h4-7H,1-3H3.
What are the key properties of 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine?
6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine has a molecular weight of 420.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 118581459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).