2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide

C34H29FN8O2S — CID 136938225

IUPAC2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide
SMILESNS(=O)(=O)CCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C34H29FN8O2S/c35-26-13-22(9-10-46(36,44)45)11-24(14-26)27-7-4-8-29-32(27)41-34(40-29)33-28-15-30(39-20-31(28)42-43-33)25-12-23(18-38-19-25)17-37-16-21-5-2-1-3-6-21/h1-8,11-15,18-20,37H,9-10,16-17H2,(H,40,41)(H,42,43)(H2,36,44,45)
InChIKeyFWLASJPJUPGDCN-UHFFFAOYSA-N
MW632.73 g/mol
LogP5.49
Rot. Bonds10

About 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide (PubChem CID 136938225) has the molecular formula C34H29FN8O2S and a molecular weight of 632.73 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide
PubChem CID136938225
Molecular FormulaC34H29FN8O2S
Molecular Weight632.73 g/mol
Exact Mass632.21
IUPAC Name2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide
SMILESNS(=O)(=O)CCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C34H29FN8O2S/c35-26-13-22(9-10-46(36,44)45)11-24(14-26)27-7-4-8-29-32(27)41-34(40-29)33-28-15-30(39-20-31(28)42-43-33)25-12-23(18-38-19-25)17-37-16-21-5-2-1-3-6-21/h1-8,11-15,18-20,37H,9-10,16-17H2,(H,40,41)(H,42,43)(H2,36,44,45)
InChIKeyFWLASJPJUPGDCN-UHFFFAOYSA-N
XLogP5.49
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide?
The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide (CID 136938225) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide?
The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide is NS(=O)(=O)CCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide?
The InChIKey is FWLASJPJUPGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O2S/c35-26-13-22(9-10-46(36,44)45)11-24(14-26)27-7-4-8-29-32(27)41-34(40-29)33-28-15-30(39-20-31(28)42-43-33)25-12-23(18-38-19-25)17-37-16-21-5-2-1-3-6-21/h1-8,11-15,18-20,37H,9-10,16-17H2,(H,40,41)(H,42,43)(H2,36,44,45).
What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide?
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide has a molecular weight of 632.73 g/mol, XLogP of 5.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 136938225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).