N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C34H33FN8O3S — CID 137280649

IUPACN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H33FN8O3S/c1-47(45,46)39-16-21-9-22(12-25(35)10-21)27-3-2-4-30-28(27)15-31(41-30)33-29-14-24(18-38-34(29)43-42-33)23-13-26(19-37-17-23)40-32(44)11-20-5-7-36-8-6-20/h2-4,9-10,12-15,17-20,36,39,41H,5-8,11,16H2,1H3,(H,40,44)(H,38,42,43)
InChIKeyGRINUKKISXDZFY-UHFFFAOYSA-N
MW652.76 g/mol
LogP5.35
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137280649) has the molecular formula C34H33FN8O3S and a molecular weight of 652.76 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID137280649
Molecular FormulaC34H33FN8O3S
Molecular Weight652.76 g/mol
Exact Mass652.24
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H33FN8O3S/c1-47(45,46)39-16-21-9-22(12-25(35)10-21)27-3-2-4-30-28(27)15-31(41-30)33-29-14-24(18-38-34(29)43-42-33)23-13-26(19-37-17-23)40-32(44)11-20-5-7-36-8-6-20/h2-4,9-10,12-15,17-20,36,39,41H,5-8,11,16H2,1H3,(H,40,44)(H,38,42,43)
InChIKeyGRINUKKISXDZFY-UHFFFAOYSA-N
XLogP5.35
TPSA157.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137280649) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is GRINUKKISXDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O3S/c1-47(45,46)39-16-21-9-22(12-25(35)10-21)27-3-2-4-30-28(27)15-31(41-30)33-29-14-24(18-38-34(29)43-42-33)23-13-26(19-37-17-23)40-32(44)11-20-5-7-36-8-6-20/h2-4,9-10,12-15,17-20,36,39,41H,5-8,11,16H2,1H3,(H,40,44)(H,38,42,43).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 652.76 g/mol, XLogP of 5.35, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137280649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).