5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C31H26F4N8O2S — CID 153179230

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C31H26F4N8O2S/c1-46(44,45)7-3-17-8-19(11-21(32)10-17)26-27-23(2-5-37-26)39-30(40-27)28-24-25(33)22(14-38-29(24)42-41-28)20-9-18(12-36-13-20)15-43-6-4-31(34,35)16-43/h2,5,8-14H,3-4,6-7,15-16H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyWFVBTJFWAUMACO-UHFFFAOYSA-N
MW650.66 g/mol
LogP5.33
Rot. Bonds8

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 153179230) has the molecular formula C31H26F4N8O2S and a molecular weight of 650.66 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID153179230
Molecular FormulaC31H26F4N8O2S
Molecular Weight650.66 g/mol
Exact Mass650.18
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C31H26F4N8O2S/c1-46(44,45)7-3-17-8-19(11-21(32)10-17)26-27-23(2-5-37-26)39-30(40-27)28-24-25(33)22(14-38-29(24)42-41-28)20-9-18(12-36-13-20)15-43-6-4-31(34,35)16-43/h2,5,8-14H,3-4,6-7,15-16H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyWFVBTJFWAUMACO-UHFFFAOYSA-N
XLogP5.33
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

N-((5-(3-(5-fluoro-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497849
Ipivivint
CID 136213660
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 127045770
N,N-dimethyl-1-[1-[2-(1-methyl-5-methylsulfonylindol-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
CID 162643444
[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-{5-[4-(2-methanesulfonyl-ethylamino)-piperidin-1-ylmethyl]-pyrrolo[2,1-f][1,2,4]triazin-4-yl}-amine
CID 22390541
N-[3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]methanesulfonamide
CID 58577988
N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473104
N-[6-(2,2-dioxo-2lambda6-thia-8-azaspiro[4.5]decan-8-yl)pyridazin-3-yl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 77107360
N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 135497817
N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
CID 135497822
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 135497824
N-((5-(3-(5,6-difluoro-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497850

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 153179230) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine is CS(=O)(=O)CCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)nc23)c1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is WFVBTJFWAUMACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N8O2S/c1-46(44,45)7-3-17-8-19(11-21(32)10-17)26-27-23(2-5-37-26)39-30(40-27)28-24-25(33)22(14-38-29(24)42-41-28)20-9-18(12-36-13-20)15-43-6-4-31(34,35)16-43/h2,5,8-14H,3-4,6-7,15-16H2,1H3,(H,39,40)(H,38,41,42).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 650.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 153179230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).