N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide

C33H33FN8O3S — CID 145038631

IUPACN-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCc1cc(OCCN2CCCC2)cc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H33FN8O3S/c1-20-11-22(16-26(12-20)45-10-9-42-7-3-4-8-42)24-17-27-30(40-41-32(27)36-19-24)33-38-28-5-6-35-29(31(28)39-33)23-13-21(14-25(34)15-23)18-37-46(2,43)44/h5-6,11-17,19,37H,3-4,7-10,18H2,1-2H3,(H,38,39)(H,36,40,41)
InChIKeyGVIDOXGQVYMCEO-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.20
Rot. Bonds10

About N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 145038631) has the molecular formula C33H33FN8O3S and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID145038631
Molecular FormulaC33H33FN8O3S
Molecular Weight640.75 g/mol
Exact Mass640.24
IUPAC NameN-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCc1cc(OCCN2CCCC2)cc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H33FN8O3S/c1-20-11-22(16-26(12-20)45-10-9-42-7-3-4-8-42)24-17-27-30(40-41-32(27)36-19-24)33-38-28-5-6-35-29(31(28)39-33)23-13-21(14-25(34)15-23)18-37-46(2,43)44/h5-6,11-17,19,37H,3-4,7-10,18H2,1-2H3,(H,38,39)(H,36,40,41)
InChIKeyGVIDOXGQVYMCEO-UHFFFAOYSA-N
XLogP5.20
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 145038631) is N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is Cc1cc(OCCN2CCCC2)cc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is GVIDOXGQVYMCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3S/c1-20-11-22(16-26(12-20)45-10-9-42-7-3-4-8-42)24-17-27-30(40-41-32(27)36-19-24)33-38-28-5-6-35-29(31(28)39-33)23-13-21(14-25(34)15-23)18-37-46(2,43)44/h5-6,11-17,19,37H,3-4,7-10,18H2,1-2H3,(H,38,39)(H,36,40,41).
What are the key properties of N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 640.75 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 145038631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).