1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea

C25H22Br2FN5O3S — CID 25196803

IUPAC1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Nc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H22Br2FN5O3S/c26-18-6-9-23(27)24(11-18)37(35,36)32-21-12-22(33(14-21)15-29)13-30-25(34)31-20-3-1-2-17(10-20)16-4-7-19(28)8-5-16/h1-11,21-22,32H,12-14H2,(H2,30,31,34)/t21-,22-/m1/s1
InChIKeyGKIYTKGXVKVJJK-FGZHOGPDSA-N
MW651.36 g/mol
LogP5.04
Rot. Bonds7

About 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea

1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea (PubChem CID 25196803) has the molecular formula C25H22Br2FN5O3S and a molecular weight of 651.36 g/mol. Its IUPAC name is 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea
PubChem CID25196803
Molecular FormulaC25H22Br2FN5O3S
Molecular Weight651.36 g/mol
Exact Mass648.98
IUPAC Name1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Nc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C25H22Br2FN5O3S/c26-18-6-9-23(27)24(11-18)37(35,36)32-21-12-22(33(14-21)15-29)13-30-25(34)31-20-3-1-2-17(10-20)16-4-7-19(28)8-5-16/h1-11,21-22,32H,12-14H2,(H2,30,31,34)/t21-,22-/m1/s1
InChIKeyGKIYTKGXVKVJJK-FGZHOGPDSA-N
XLogP5.04
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.36
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea?
The IUPAC name of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea (CID 25196803) is 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea.
What is the SMILES notation for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea?
The canonical SMILES for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea is N#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)Nc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea?
The InChIKey is GKIYTKGXVKVJJK-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H22Br2FN5O3S/c26-18-6-9-23(27)24(11-18)37(35,36)32-21-12-22(33(14-21)15-29)13-30-25(34)31-20-3-1-2-17(10-20)16-4-7-19(28)8-5-16/h1-11,21-22,32H,12-14H2,(H2,30,31,34)/t21-,22-/m1/s1.
What are the key properties of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea?
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea has a molecular weight of 651.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[3-(4-fluorophenyl)phenyl]urea is sourced from PubChem (CID 25196803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).