N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide

C27H29FN6O3S — CID 18334914

IUPACN-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccc(NS(C)(=O)=O)cc3)c3ccncc32)nc2cc(F)ccc21
InChIInChI=1S/C27H29FN6O3S/c1-18(2)11-13-32-23-9-6-20(28)14-22(23)30-26(32)17-34-25-15-29-12-10-24(25)33(27(34)35)16-19-4-7-21(8-5-19)31-38(3,36)37/h4-10,12,14-15,18,31H,11,13,16-17H2,1-3H3
InChIKeyRJIQFZRQGRGURS-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.20
Rot. Bonds9

About N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide

N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide (PubChem CID 18334914) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide
PubChem CID18334914
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC NameN-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccc(NS(C)(=O)=O)cc3)c3ccncc32)nc2cc(F)ccc21
InChIInChI=1S/C27H29FN6O3S/c1-18(2)11-13-32-23-9-6-20(28)14-22(23)30-26(32)17-34-25-15-29-12-10-24(25)33(27(34)35)16-19-4-7-21(8-5-19)31-38(3,36)37/h4-10,12,14-15,18,31H,11,13,16-17H2,1-3H3
InChIKeyRJIQFZRQGRGURS-UHFFFAOYSA-N
XLogP4.20
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
CID 23551493
4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 18334752
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]pyrido[3,4-b]pyrazin-2-one
CID 90307148
1-cyclopropyl-3-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334819
3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 88544945
2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
CID 107817097
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159
2-[3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylacetamide
CID 67975549
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide (CID 18334914) is N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide is CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(NS(C)(=O)=O)cc3)c3ccncc32)nc2cc(F)ccc21.
What is the InChIKey of N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is RJIQFZRQGRGURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-18(2)11-13-32-23-9-6-20(28)14-22(23)30-26(32)17-34-25-15-29-12-10-24(25)33(27(34)35)16-19-4-7-21(8-5-19)31-38(3,36)37/h4-10,12,14-15,18,31H,11,13,16-17H2,1-3H3.
What are the key properties of N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide?
N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 536.63 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 18334914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).