methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate

C24H28F3N5O7S2 — CID 123206765

IUPACmethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H28F3N5O7S2/c1-38-23(33)21(30-11-13-31(14-12-30)40(2,34)35)15-28-41(36,37)18-8-6-17(7-9-18)39-16-19-20-5-3-4-10-32(20)29-22(19)24(25,26)27/h3-10,21,28H,11-16H2,1-2H3/t21-/m0/s1
InChIKeyYUYCJASPBLETGB-NRFANRHFSA-N
MW619.64 g/mol
LogP1.33
Rot. Bonds10

About methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate

methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate (PubChem CID 123206765) has the molecular formula C24H28F3N5O7S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate
PubChem CID123206765
Molecular FormulaC24H28F3N5O7S2
Molecular Weight619.64 g/mol
Exact Mass619.14
IUPAC Namemethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H28F3N5O7S2/c1-38-23(33)21(30-11-13-31(14-12-30)40(2,34)35)15-28-41(36,37)18-8-6-17(7-9-18)39-16-19-20-5-3-4-10-32(20)29-22(19)24(25,26)27/h3-10,21,28H,11-16H2,1-2H3/t21-/m0/s1
InChIKeyYUYCJASPBLETGB-NRFANRHFSA-N
XLogP1.33
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate (CID 123206765) is methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate is COC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate?
The InChIKey is YUYCJASPBLETGB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28F3N5O7S2/c1-38-23(33)21(30-11-13-31(14-12-30)40(2,34)35)15-28-41(36,37)18-8-6-17(7-9-18)39-16-19-20-5-3-4-10-32(20)29-22(19)24(25,26)27/h3-10,21,28H,11-16H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate?
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate has a molecular weight of 619.64 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 123206765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).