ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C25H26FN5O4S — CID 127043334

IUPACethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O4S/c1-2-35-25(32)22-16-28-24-21(17-29-31(24)19-8-4-3-5-9-19)23(22)27-14-6-7-15-30-36(33,34)20-12-10-18(26)11-13-20/h3-5,8-13,16-17,30H,2,6-7,14-15H2,1H3,(H,27,28)
InChIKeyPDAFEZJQDUZZKR-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.91
Rot. Bonds11

About ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 127043334) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID127043334
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Nameethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O4S/c1-2-35-25(32)22-16-28-24-21(17-29-31(24)19-8-4-3-5-9-19)23(22)27-14-6-7-15-30-36(33,34)20-12-10-18(26)11-13-20/h3-5,8-13,16-17,30H,2,6-7,14-15H2,1H3,(H,27,28)
InChIKeyPDAFEZJQDUZZKR-UHFFFAOYSA-N
XLogP3.91
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Prop-2-enyl 4-amino-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
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ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
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Ethyl 1-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
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ethyl 1-(2-chloro-2-phenylethyl)-4-(phenethylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 127043334) is ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PDAFEZJQDUZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-2-35-25(32)22-16-28-24-21(17-29-31(24)19-8-4-3-5-9-19)23(22)27-14-6-7-15-30-36(33,34)20-12-10-18(26)11-13-20/h3-5,8-13,16-17,30H,2,6-7,14-15H2,1H3,(H,27,28).
What are the key properties of ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-fluorophenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 127043334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).