4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

C26H30FN5O3S — CID 118987670

IUPAC4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)c1cc(NC2CCC(O)CC2)nc(NC2CC(c3ccc(F)cc3)NN2)c1
InChIInChI=1S/C26H30FN5O3S/c27-18-8-6-17(7-9-18)23-16-26(32-31-23)30-25-15-22(36(34,35)21-4-2-1-3-5-21)14-24(29-25)28-19-10-12-20(33)13-11-19/h1-9,14-15,19-20,23,26,31-33H,10-13,16H2,(H2,28,29,30)
InChIKeyMSHBZGJGOCYODZ-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.75
Rot. Bonds7

About 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 118987670) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID118987670
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)c1cc(NC2CCC(O)CC2)nc(NC2CC(c3ccc(F)cc3)NN2)c1
InChIInChI=1S/C26H30FN5O3S/c27-18-8-6-17(7-9-18)23-16-26(32-31-23)30-25-15-22(36(34,35)21-4-2-1-3-5-21)14-24(29-25)28-19-10-12-20(33)13-11-19/h1-9,14-15,19-20,23,26,31-33H,10-13,16H2,(H2,28,29,30)
InChIKeyMSHBZGJGOCYODZ-UHFFFAOYSA-N
XLogP3.75
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 118987670) is 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is O=S(=O)(c1ccccc1)c1cc(NC2CCC(O)CC2)nc(NC2CC(c3ccc(F)cc3)NN2)c1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is MSHBZGJGOCYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c27-18-8-6-17(7-9-18)23-16-26(32-31-23)30-25-15-22(36(34,35)21-4-2-1-3-5-21)14-24(29-25)28-19-10-12-20(33)13-11-19/h1-9,14-15,19-20,23,26,31-33H,10-13,16H2,(H2,28,29,30).
What are the key properties of 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 511.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-6-[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118987670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).