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

C28H22FN5O2S — CID 137088182

IUPACN-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccccc6)cc45)cc23)c1
InChIInChI=1S/C28H22FN5O2S/c1-37(35,36)31-16-17-11-20(13-21(29)12-17)27-23-15-26(32-24(23)9-10-30-27)28-22-14-19(7-8-25(22)33-34-28)18-5-3-2-4-6-18/h2-15,31-32H,16H2,1H3,(H,33,34)
InChIKeyXEHVRYFHAWHUJI-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.63
Rot. Bonds6

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

N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137088182) has the molecular formula C28H22FN5O2S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137088182
Molecular FormulaC28H22FN5O2S
Molecular Weight511.58 g/mol
Exact Mass511.15
IUPAC NameN-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccccc6)cc45)cc23)c1
InChIInChI=1S/C28H22FN5O2S/c1-37(35,36)31-16-17-11-20(13-21(29)12-17)27-23-15-26(32-24(23)9-10-30-27)28-22-14-19(7-8-25(22)33-34-28)18-5-3-2-4-6-18/h2-15,31-32H,16H2,1H3,(H,33,34)
InChIKeyXEHVRYFHAWHUJI-UHFFFAOYSA-N
XLogP5.63
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 137088182) is N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccccc6)cc45)cc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is XEHVRYFHAWHUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2S/c1-37(35,36)31-16-17-11-20(13-21(29)12-17)27-23-15-26(32-24(23)9-10-30-27)28-22-14-19(7-8-25(22)33-34-28)18-5-3-2-4-6-18/h2-15,31-32H,16H2,1H3,(H,33,34).
What are the key properties of N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 511.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-(5-phenyl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137088182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).