2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide

C29H31F3N6O5S — CID 75303935

IUPAC2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide
SMILESO=C(NO)C(CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H31F3N6O5S/c30-29(31,32)27-24(25-8-4-5-13-38(25)34-27)20-43-22-9-11-23(12-10-22)44(41,42)33-18-26(28(39)35-40)37-16-14-36(15-17-37)19-21-6-2-1-3-7-21/h1-13,26,33,40H,14-20H2,(H,35,39)
InChIKeyOKQIACIHVFXLIH-UHFFFAOYSA-N
MW632.67 g/mol
LogP2.90
Rot. Bonds11

About 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide

2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide (PubChem CID 75303935) has the molecular formula C29H31F3N6O5S and a molecular weight of 632.67 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide
PubChem CID75303935
Molecular FormulaC29H31F3N6O5S
Molecular Weight632.67 g/mol
Exact Mass632.20
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide
SMILESO=C(NO)C(CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H31F3N6O5S/c30-29(31,32)27-24(25-8-4-5-13-38(25)34-27)20-43-22-9-11-23(12-10-22)44(41,42)33-18-26(28(39)35-40)37-16-14-36(15-17-37)19-21-6-2-1-3-7-21/h1-13,26,33,40H,14-20H2,(H,35,39)
InChIKeyOKQIACIHVFXLIH-UHFFFAOYSA-N
XLogP2.90
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.67
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide (CID 75303935) is 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide is O=C(NO)C(CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
The InChIKey is OKQIACIHVFXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O5S/c30-29(31,32)27-24(25-8-4-5-13-38(25)34-27)20-43-22-9-11-23(12-10-22)44(41,42)33-18-26(28(39)35-40)37-16-14-36(15-17-37)19-21-6-2-1-3-7-21/h1-13,26,33,40H,14-20H2,(H,35,39).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide has a molecular weight of 632.67 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-hydroxy-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 75303935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).