3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C25H28F3N7O5S — CID 165167190

IUPAC3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESCS(=O)(=O)CCCOc1n[nH]c2ncc(NC3CCC(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)CC3)cc12
InChIInChI=1S/C25H28F3N7O5S/c1-41(38,39)8-2-7-40-23-20-10-17(12-30-22(20)32-33-23)31-16-3-5-18(6-4-16)35-21(36)14-34(24(35)37)19-9-15(11-29-13-19)25(26,27)28/h9-13,16,18,31H,2-8,14H2,1H3,(H,30,32,33)
InChIKeyZYLGZNNKDJCKFY-UHFFFAOYSA-N
MW595.60 g/mol
LogP3.38
Rot. Bonds9

About 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 165167190) has the molecular formula C25H28F3N7O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID165167190
Molecular FormulaC25H28F3N7O5S
Molecular Weight595.60 g/mol
Exact Mass595.18
IUPAC Name3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
SMILESCS(=O)(=O)CCCOc1n[nH]c2ncc(NC3CCC(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)CC3)cc12
InChIInChI=1S/C25H28F3N7O5S/c1-41(38,39)8-2-7-40-23-20-10-17(12-30-22(20)32-33-23)31-16-3-5-18(6-4-16)35-21(36)14-34(24(35)37)19-9-15(11-29-13-19)25(26,27)28/h9-13,16,18,31H,2-8,14H2,1H3,(H,30,32,33)
InChIKeyZYLGZNNKDJCKFY-UHFFFAOYSA-N
XLogP3.38
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 165167190) is 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is CS(=O)(=O)CCCOc1n[nH]c2ncc(NC3CCC(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)CC3)cc12.
What is the InChIKey of 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is ZYLGZNNKDJCKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5S/c1-41(38,39)8-2-7-40-23-20-10-17(12-30-22(20)32-33-23)31-16-3-5-18(6-4-16)35-21(36)14-34(24(35)37)19-9-15(11-29-13-19)25(26,27)28/h9-13,16,18,31H,2-8,14H2,1H3,(H,30,32,33).
What are the key properties of 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?
3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 595.60 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3-methylsulfonylpropoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]amino]cyclohexyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).