(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride

C21H22ClFN4O4S — CID 52951592

IUPAC(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccc(F)cc32)C1)C(=O)O.Cl
InChIInChI=1S/C21H21FN4O4S.ClH/c1-13-19(14-5-3-2-4-6-14)21(13,20(27)28)24-31(29,30)25-9-10-26-17-11-15(22)7-8-16(17)23-18(26)12-25;/h2-8,11,13,19,24H,9-10,12H2,1H3,(H,27,28);1H/t13-,19-,21+;/m1./s1
InChIKeyRAYDDOFTYSEIBZ-QFUJWSNYSA-N
MW480.95 g/mol
LogP2.50
Rot. Bonds5

About (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride

(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 52951592) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride
PubChem CID52951592
Molecular FormulaC21H22ClFN4O4S
Molecular Weight480.95 g/mol
Exact Mass480.10
IUPAC Name(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccc(F)cc32)C1)C(=O)O.Cl
InChIInChI=1S/C21H21FN4O4S.ClH/c1-13-19(14-5-3-2-4-6-14)21(13,20(27)28)24-31(29,30)25-9-10-26-17-11-15(22)7-8-16(17)23-18(26)12-25;/h2-8,11,13,19,24H,9-10,12H2,1H3,(H,27,28);1H/t13-,19-,21+;/m1./s1
InChIKeyRAYDDOFTYSEIBZ-QFUJWSNYSA-N
XLogP2.50
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride 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 (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride (CID 52951592) is (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride is C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCn2c(nc3ccc(F)cc32)C1)C(=O)O.Cl.
What is the InChIKey of (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is RAYDDOFTYSEIBZ-QFUJWSNYSA-N. The full InChI is InChI=1S/C21H21FN4O4S.ClH/c1-13-19(14-5-3-2-4-6-14)21(13,20(27)28)24-31(29,30)25-9-10-26-17-11-15(22)7-8-16(17)23-18(26)12-25;/h2-8,11,13,19,24H,9-10,12H2,1H3,(H,27,28);1H/t13-,19-,21+;/m1./s1.
What are the key properties of (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride?
(1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 480.95 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[(7-fluoro-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 52951592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).