N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C34H33F3N6O2S — CID 145245498

IUPACN-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESC=C/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C34H33F3N6O2S/c1-4-6-23(11-21(2)19-43-10-9-34(36,37)20-43)25-15-29-32(41-42-33(29)38-18-25)31-16-28-27(7-5-8-30(28)40-31)24-12-22(13-26(35)14-24)17-39-46(3,44)45/h4-8,11-16,18,39-40H,1,9-10,17,19-20H2,2-3H3,(H,38,41,42)/b21-11+,23-6+
InChIKeyWJLPYSQUHCDIIZ-WEECKWAPSA-N
MW646.74 g/mol
LogP6.82
Rot. Bonds10

About N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 145245498) has the molecular formula C34H33F3N6O2S and a molecular weight of 646.74 g/mol. Its IUPAC name is N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID145245498
Molecular FormulaC34H33F3N6O2S
Molecular Weight646.74 g/mol
Exact Mass646.23
IUPAC NameN-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESC=C/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)c2c1
InChIInChI=1S/C34H33F3N6O2S/c1-4-6-23(11-21(2)19-43-10-9-34(36,37)20-43)25-15-29-32(41-42-33(29)38-18-25)31-16-28-27(7-5-8-30(28)40-31)24-12-22(13-26(35)14-24)17-39-46(3,44)45/h4-8,11-16,18,39-40H,1,9-10,17,19-20H2,2-3H3,(H,38,41,42)/b21-11+,23-6+
InChIKeyWJLPYSQUHCDIIZ-WEECKWAPSA-N
XLogP6.82
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

1-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
CID 145248485
N-[[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]methyl]methanesulfonamide
CID 137041338
N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137040890
5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 162598525
(3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145247139
N-[[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137040978
N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145245673
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 137041704
N-[[3-fluoro-5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137039737
ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine
CID 145245434
N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine
CID 145245669
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 145245498) is N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is C=C/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(C)(=O)=O)c5)cccc4[nH]3)c2c1.
What is the InChIKey of N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is WJLPYSQUHCDIIZ-WEECKWAPSA-N. The full InChI is InChI=1S/C34H33F3N6O2S/c1-4-6-23(11-21(2)19-43-10-9-34(36,37)20-43)25-15-29-32(41-42-33(29)38-18-25)31-16-28-27(7-5-8-30(28)40-31)24-12-22(13-26(35)14-24)17-39-46(3,44)45/h4-8,11-16,18,39-40H,1,9-10,17,19-20H2,2-3H3,(H,38,41,42)/b21-11+,23-6+.
What are the key properties of N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 646.74 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 145245498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).