N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C28H25FN6O2S — CID 137310724

IUPACN-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3c2)n1C
InChIInChI=1S/C28H25FN6O2S/c1-16-30-15-27(35(16)2)18-7-8-25-23(12-18)28(34-33-25)26-13-22-21(5-4-6-24(22)32-26)19-9-17(10-20(29)11-19)14-31-38(3,36)37/h4-13,15,31-32H,14H2,1-3H3,(H,33,34)
InChIKeyZMDOOZKQDQLDBB-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.28
Rot. Bonds6

About N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137310724) has the molecular formula C28H25FN6O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137310724
Molecular FormulaC28H25FN6O2S
Molecular Weight528.61 g/mol
Exact Mass528.17
IUPAC NameN-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3c2)n1C
InChIInChI=1S/C28H25FN6O2S/c1-16-30-15-27(35(16)2)18-7-8-25-23(12-18)28(34-33-25)26-13-22-21(5-4-6-24(22)32-26)19-9-17(10-20(29)11-19)14-31-38(3,36)37/h4-13,15,31-32H,14H2,1-3H3,(H,33,34)
InChIKeyZMDOOZKQDQLDBB-UHFFFAOYSA-N
XLogP5.28
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137033380
N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137116136
5-(2,3-dimethylimidazol-4-yl)-3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazole
CID 137115814
N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 136943171
N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137113335
N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137112228
5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 137369492
3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
CID 159163571
N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137116468
2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 137111808
N-[[3-[2-[5-(5-amino-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137312763
3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
CID 137114058

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137310724) is N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3c2)n1C.
What is the InChIKey of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is ZMDOOZKQDQLDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2S/c1-16-30-15-27(35(16)2)18-7-8-25-23(12-18)28(34-33-25)26-13-22-21(5-4-6-24(22)32-26)19-9-17(10-20(29)11-19)14-31-38(3,36)37/h4-13,15,31-32H,14H2,1-3H3,(H,33,34).
What are the key properties of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 528.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137310724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).