(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid

C29H30F3N5O5S — CID 66871076

IUPAC(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H30F3N5O5S/c30-29(31,32)27-24(25-8-4-5-13-37(25)34-27)20-42-22-9-11-23(12-10-22)43(40,41)33-18-26(28(38)39)36-16-14-35(15-17-36)19-21-6-2-1-3-7-21/h1-13,26,33H,14-20H2,(H,38,39)
InChIKeyBDMKPKYOUFMGQS-UHFFFAOYSA-N
MW617.65 g/mol
LogP3.48
Rot. Bonds11

About (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid

(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 66871076) has the molecular formula C29H30F3N5O5S and a molecular weight of 617.65 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
PubChem CID66871076
Molecular FormulaC29H30F3N5O5S
Molecular Weight617.65 g/mol
Exact Mass617.19
IUPAC Name(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C(CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H30F3N5O5S/c30-29(31,32)27-24(25-8-4-5-13-37(25)34-27)20-42-22-9-11-23(12-10-22)43(40,41)33-18-26(28(38)39)36-16-14-35(15-17-36)19-21-6-2-1-3-7-21/h1-13,26,33H,14-20H2,(H,38,39)
InChIKeyBDMKPKYOUFMGQS-UHFFFAOYSA-N
XLogP3.48
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid (CID 66871076) is (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid is O=C(O)C(CNS(=O)(=O)c1ccc(OCc2c(C(F)(F)F)nn3ccccc23)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?
The InChIKey is BDMKPKYOUFMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O5S/c30-29(31,32)27-24(25-8-4-5-13-37(25)34-27)20-42-22-9-11-23(12-10-22)43(40,41)33-18-26(28(38)39)36-16-14-35(15-17-36)19-21-6-2-1-3-7-21/h1-13,26,33H,14-20H2,(H,38,39).
What are the key properties of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid?
(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 617.65 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 66871076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).