N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide

C27H35F3N4O3S — CID 71117036

IUPACN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4cccc(C(F)(F)F)c4)C3)nc21
InChIInChI=1S/C27H35F3N4O3S/c1-25(2,3)16-34-21-11-10-20(31-23(21)33(6)24(34)35)17-12-13-26(4,5)22(14-17)32-38(36,37)19-9-7-8-18(15-19)27(28,29)30/h7-11,15,17,22,32H,12-14,16H2,1-6H3
InChIKeyRNXJYQMJBIJWLG-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.44
Rot. Bonds5

About N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71117036) has the molecular formula C27H35F3N4O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71117036
Molecular FormulaC27H35F3N4O3S
Molecular Weight552.66 g/mol
Exact Mass552.24
IUPAC NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4cccc(C(F)(F)F)c4)C3)nc21
InChIInChI=1S/C27H35F3N4O3S/c1-25(2,3)16-34-21-11-10-20(31-23(21)33(6)24(34)35)17-12-13-26(4,5)22(14-17)32-38(36,37)19-9-7-8-18(15-19)27(28,29)30/h7-11,15,17,22,32H,12-14,16H2,1-6H3
InChIKeyRNXJYQMJBIJWLG-UHFFFAOYSA-N
XLogP5.44
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71117036) is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4cccc(C(F)(F)F)c4)C3)nc21.
What is the InChIKey of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RNXJYQMJBIJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O3S/c1-25(2,3)16-34-21-11-10-20(31-23(21)33(6)24(34)35)17-12-13-26(4,5)22(14-17)32-38(36,37)19-9-7-8-18(15-19)27(28,29)30/h7-11,15,17,22,32H,12-14,16H2,1-6H3.
What are the key properties of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.66 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71117036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).