5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid

C48H40F2N8O8 — CID 71621190

IUPAC5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid
SMILESO=C(NCCCOCCOCCCNC(=O)c1cc(-c2ccc(F)c(C(=O)O)c2)c2c(-c3ccccc3)[nH]nc2n1)c1cc(-c2ccc(F)c(C(=O)O)c2)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C48H40F2N8O8/c49-35-15-13-29(23-33(35)47(61)62)31-25-37(53-43-39(31)41(55-57-43)27-9-3-1-4-10-27)45(59)51-17-7-19-65-21-22-66-20-8-18-52-46(60)38-26-32(30-14-16-36(50)34(24-30)48(63)64)40-42(56-58-44(40)54-38)28-11-5-2-6-12-28/h1-6,9-16,23-26H,7-8,17-22H2,(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,53,55,57)(H,54,56,58)
InChIKeyJWAKFEZFXPEEFO-UHFFFAOYSA-N
MW894.89 g/mol
LogP7.55
Rot. Bonds19

About 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid

5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid (PubChem CID 71621190) has the molecular formula C48H40F2N8O8 and a molecular weight of 894.89 g/mol. Its IUPAC name is 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid
PubChem CID71621190
Molecular FormulaC48H40F2N8O8
Molecular Weight894.89 g/mol
Exact Mass894.29
IUPAC Name5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid
SMILESO=C(NCCCOCCOCCCNC(=O)c1cc(-c2ccc(F)c(C(=O)O)c2)c2c(-c3ccccc3)[nH]nc2n1)c1cc(-c2ccc(F)c(C(=O)O)c2)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C48H40F2N8O8/c49-35-15-13-29(23-33(35)47(61)62)31-25-37(53-43-39(31)41(55-57-43)27-9-3-1-4-10-27)45(59)51-17-7-19-65-21-22-66-20-8-18-52-46(60)38-26-32(30-14-16-36(50)34(24-30)48(63)64)40-42(56-58-44(40)54-38)28-11-5-2-6-12-28/h1-6,9-16,23-26H,7-8,17-22H2,(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,53,55,57)(H,54,56,58)
InChIKeyJWAKFEZFXPEEFO-UHFFFAOYSA-N
XLogP7.55
TPSA234.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.89
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid (CID 71621190) is 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid is O=C(NCCCOCCOCCCNC(=O)c1cc(-c2ccc(F)c(C(=O)O)c2)c2c(-c3ccccc3)[nH]nc2n1)c1cc(-c2ccc(F)c(C(=O)O)c2)c2c(-c3ccccc3)[nH]nc2n1.
What is the InChIKey of 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid?
The InChIKey is JWAKFEZFXPEEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F2N8O8/c49-35-15-13-29(23-33(35)47(61)62)31-25-37(53-43-39(31)41(55-57-43)27-9-3-1-4-10-27)45(59)51-17-7-19-65-21-22-66-20-8-18-52-46(60)38-26-32(30-14-16-36(50)34(24-30)48(63)64)40-42(56-58-44(40)54-38)28-11-5-2-6-12-28/h1-6,9-16,23-26H,7-8,17-22H2,(H,51,59)(H,52,60)(H,61,62)(H,63,64)(H,53,55,57)(H,54,56,58).
What are the key properties of 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid?
5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid has a molecular weight of 894.89 g/mol, XLogP of 7.55, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[2-[3-[[4-(3-carboxy-4-fluorophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-6-carbonyl]amino]propoxy]ethoxy]propylcarbamoyl]-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 71621190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).