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

C26H35FN4O3S — CID 71136634

IUPACN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4cccc(F)c4)C3)nc21
InChIInChI=1S/C26H35FN4O3S/c1-25(2,3)16-31-21-11-10-20(28-23(21)30(6)24(31)32)17-12-13-26(4,5)22(14-17)29-35(33,34)19-9-7-8-18(27)15-19/h7-11,15,17,22,29H,12-14,16H2,1-6H3
InChIKeyBRNLVBCOAAGMED-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.56
Rot. Bonds5

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

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide (PubChem CID 71136634) has the molecular formula C26H35FN4O3S and a molecular weight of 502.66 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-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide
PubChem CID71136634
Molecular FormulaC26H35FN4O3S
Molecular Weight502.66 g/mol
Exact Mass502.24
IUPAC NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4cccc(F)c4)C3)nc21
InChIInChI=1S/C26H35FN4O3S/c1-25(2,3)16-31-21-11-10-20(28-23(21)30(6)24(31)32)17-12-13-26(4,5)22(14-17)29-35(33,34)19-9-7-8-18(27)15-19/h7-11,15,17,22,29H,12-14,16H2,1-6H3
InChIKeyBRNLVBCOAAGMED-UHFFFAOYSA-N
XLogP4.56
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.56
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-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide (CID 71136634) is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide.
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-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NS(=O)(=O)c4cccc(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-fluorobenzenesulfonamide?
The InChIKey is BRNLVBCOAAGMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O3S/c1-25(2,3)16-31-21-11-10-20(28-23(21)30(6)24(31)32)17-12-13-26(4,5)22(14-17)29-35(33,34)19-9-7-8-18(27)15-19/h7-11,15,17,22,29H,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-fluorobenzenesulfonamide?
N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-fluorobenzenesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 4.56, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 71136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).