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

C23H27F3N6O7S2 — CID 75303891

IUPACN-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide
SMILESCS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4ccccc34)cc2)C(=O)NO)CC1
InChIInChI=1S/C23H27F3N6O7S2/c1-40(35,36)31-12-10-30(11-13-31)20(22(33)29-34)14-27-41(37,38)17-7-5-16(6-8-17)39-15-18-19-4-2-3-9-32(19)28-21(18)23(24,25)26/h2-9,20,27,34H,10-15H2,1H3,(H,29,33)
InChIKeyBPOOITGPABFDAN-UHFFFAOYSA-N
MW620.63 g/mol
LogP0.66
Rot. Bonds10

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

N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide (PubChem CID 75303891) has the molecular formula C23H27F3N6O7S2 and a molecular weight of 620.63 g/mol. Its IUPAC name is N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide
PubChem CID75303891
Molecular FormulaC23H27F3N6O7S2
Molecular Weight620.63 g/mol
Exact Mass620.13
IUPAC NameN-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide
SMILESCS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4ccccc34)cc2)C(=O)NO)CC1
InChIInChI=1S/C23H27F3N6O7S2/c1-40(35,36)31-12-10-30(11-13-31)20(22(33)29-34)14-27-41(37,38)17-7-5-16(6-8-17)39-15-18-19-4-2-3-9-32(19)28-21(18)23(24,25)26/h2-9,20,27,34H,10-15H2,1H3,(H,29,33)
InChIKeyBPOOITGPABFDAN-UHFFFAOYSA-N
XLogP0.66
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
The IUPAC name of N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide (CID 75303891) is N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide is CS(=O)(=O)N1CCN(C(CNS(=O)(=O)c2ccc(OCc3c(C(F)(F)F)nn4ccccc34)cc2)C(=O)NO)CC1.
What is the InChIKey of N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
The InChIKey is BPOOITGPABFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O7S2/c1-40(35,36)31-12-10-30(11-13-31)20(22(33)29-34)14-27-41(37,38)17-7-5-16(6-8-17)39-15-18-19-4-2-3-9-32(19)28-21(18)23(24,25)26/h2-9,20,27,34H,10-15H2,1H3,(H,29,33).
What are the key properties of N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide?
N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide has a molecular weight of 620.63 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 75303891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).