N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide

C27H21FN6O2S — CID 137112228

IUPACN-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)cc23)c1
InChIInChI=1S/C27H21FN6O2S/c1-37(35,36)31-14-16-9-19(11-20(28)10-16)21-6-8-30-27-22(21)13-25(32-27)26-23-12-17(4-5-24(23)33-34-26)18-3-2-7-29-15-18/h2-13,15,31H,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyLCMWQSSLCMVARK-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.02
Rot. Bonds6

About N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137112228) has the molecular formula C27H21FN6O2S and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137112228
Molecular FormulaC27H21FN6O2S
Molecular Weight512.57 g/mol
Exact Mass512.14
IUPAC NameN-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)cc23)c1
InChIInChI=1S/C27H21FN6O2S/c1-37(35,36)31-14-16-9-19(11-20(28)10-16)21-6-8-30-27-22(21)13-25(32-27)26-23-12-17(4-5-24(23)33-34-26)18-3-2-7-29-15-18/h2-13,15,31H,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyLCMWQSSLCMVARK-UHFFFAOYSA-N
XLogP5.02
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137280468
N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137039585
N-[[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137038597
N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137116136
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-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137111197
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 138604090
N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145253762
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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 138603431
4-pyridin-4-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 137111919
N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137310724

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of 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) is N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is LCMWQSSLCMVARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2S/c1-37(35,36)31-14-16-9-19(11-20(28)10-16)21-6-8-30-27-22(21)13-25(32-27)26-23-12-17(4-5-24(23)33-34-26)18-3-2-7-29-15-18/h2-13,15,31H,14H2,1H3,(H,30,32)(H,33,34).
What are the key properties of N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 512.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137112228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).