cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate

C22H21F3N6O4S — CID 138533782

IUPACcyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc2cc(NC(=O)OC3CCC3)ccn12
InChIInChI=1S/C22H21F3N6O4S/c1-3-36(33,34)20-17(19-28-15-9-12(22(23,24)25)11-26-18(15)30(19)2)29-16-10-13(7-8-31(16)20)27-21(32)35-14-5-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,27,32)
InChIKeyLPXIFQPOEPLHCY-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.20
Rot. Bonds5

About cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate

cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate (PubChem CID 138533782) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate.

Molecular Properties

Compound Namecyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
PubChem CID138533782
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Namecyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc2cc(NC(=O)OC3CCC3)ccn12
InChIInChI=1S/C22H21F3N6O4S/c1-3-36(33,34)20-17(19-28-15-9-12(22(23,24)25)11-26-18(15)30(19)2)29-16-10-13(7-8-31(16)20)27-21(32)35-14-5-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,27,32)
InChIKeyLPXIFQPOEPLHCY-UHFFFAOYSA-N
XLogP4.20
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
The IUPAC name of cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate (CID 138533782) is cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate.
What is the SMILES notation for cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
The canonical SMILES for cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc2cc(NC(=O)OC3CCC3)ccn12.
What is the InChIKey of cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
The InChIKey is LPXIFQPOEPLHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-3-36(33,34)20-17(19-28-15-9-12(22(23,24)25)11-26-18(15)30(19)2)29-16-10-13(7-8-31(16)20)27-21(32)35-14-5-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,27,32).
What are the key properties of cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate has a molecular weight of 522.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate is sourced from PubChem (CID 138533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).