N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

C29H31FN4OS — CID 20887231

IUPACN-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCC1CCCC(NC(=O)c2ccc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)cc2)C1C
InChIInChI=1S/C29H31FN4OS/c1-19-4-3-5-25(20(19)2)32-28(35)23-10-6-21(7-11-23)17-34-27-16-31-15-14-26(27)33-29(34)36-18-22-8-12-24(30)13-9-22/h6-16,19-20,25H,3-5,17-18H2,1-2H3,(H,32,35)
InChIKeyPLKAMYPRSDBWRJ-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.47
Rot. Bonds7

About N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide

N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (PubChem CID 20887231) has the molecular formula C29H31FN4OS and a molecular weight of 502.66 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
PubChem CID20887231
Molecular FormulaC29H31FN4OS
Molecular Weight502.66 g/mol
Exact Mass502.22
IUPAC NameN-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
SMILESCC1CCCC(NC(=O)c2ccc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)cc2)C1C
InChIInChI=1S/C29H31FN4OS/c1-19-4-3-5-25(20(19)2)32-28(35)23-10-6-21(7-11-23)17-34-27-16-31-15-14-26(27)33-29(34)36-18-22-8-12-24(30)13-9-22/h6-16,19-20,25H,3-5,17-18H2,1-2H3,(H,32,35)
InChIKeyPLKAMYPRSDBWRJ-UHFFFAOYSA-N
XLogP6.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 92668545
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46288194
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 93183828
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
N-cycloheptyl-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887133
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 98290434
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-fluorophenyl)benzamide
CID 46288207

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide (CID 20887231) is N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is CC1CCCC(NC(=O)c2ccc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)cc2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
The InChIKey is PLKAMYPRSDBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4OS/c1-19-4-3-5-25(20(19)2)32-28(35)23-10-6-21(7-11-23)17-34-27-16-31-15-14-26(27)33-29(34)36-18-22-8-12-24(30)13-9-22/h6-16,19-20,25H,3-5,17-18H2,1-2H3,(H,32,35).
What are the key properties of N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide?
N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide has a molecular weight of 502.66 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 20887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).