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

C31H29FN6O2S — CID 137116136

IUPACN-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C31H29FN6O2S/c1-3-33-15-20-10-23(18-34-16-20)21-7-8-29-27(13-21)31(38-37-29)30-14-26-25(5-4-6-28(26)36-30)22-9-19(11-24(32)12-22)17-35-41(2,39)40/h4-14,16,18,33,35-36H,3,15,17H2,1-2H3,(H,37,38)
InChIKeyHDBZNNPJIJHCHH-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.74
Rot. Bonds9

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

N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137116136) has the molecular formula C31H29FN6O2S and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137116136
Molecular FormulaC31H29FN6O2S
Molecular Weight568.68 g/mol
Exact Mass568.21
IUPAC NameN-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C31H29FN6O2S/c1-3-33-15-20-10-23(18-34-16-20)21-7-8-29-27(13-21)31(38-37-29)30-14-26-25(5-4-6-28(26)36-30)22-9-19(11-24(32)12-22)17-35-41(2,39)40/h4-14,16,18,33,35-36H,3,15,17H2,1-2H3,(H,37,38)
InChIKeyHDBZNNPJIJHCHH-UHFFFAOYSA-N
XLogP5.74
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 157286632
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-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137310724
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
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137116959
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
N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 147285284
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137114305
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 137113901
3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 158944947
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137312722

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137116136) is N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is HDBZNNPJIJHCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2S/c1-3-33-15-20-10-23(18-34-16-20)21-7-8-29-27(13-21)31(38-37-29)30-14-26-25(5-4-6-28(26)36-30)22-9-19(11-24(32)12-22)17-35-41(2,39)40/h4-14,16,18,33,35-36H,3,15,17H2,1-2H3,(H,37,38).
What are the key properties of N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 568.68 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137116136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).