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

C20H20Br2FN5O3S — CID 25196807

IUPAC1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)NCc1ccccc1F
InChIInChI=1S/C20H20Br2FN5O3S/c21-14-5-6-17(22)19(7-14)32(30,31)27-15-8-16(28(11-15)12-24)10-26-20(29)25-9-13-3-1-2-4-18(13)23/h1-7,15-16,27H,8-11H2,(H2,25,26,29)/t15-,16-/m1/s1
InChIKeyRMGQPNNECGUIBN-HZPDHXFCSA-N
MW589.29 g/mol
LogP3.05
Rot. Bonds7

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

1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea (PubChem CID 25196807) has the molecular formula C20H20Br2FN5O3S and a molecular weight of 589.29 g/mol. Its IUPAC name is 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea
PubChem CID25196807
Molecular FormulaC20H20Br2FN5O3S
Molecular Weight589.29 g/mol
Exact Mass586.96
IUPAC Name1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)NCc1ccccc1F
InChIInChI=1S/C20H20Br2FN5O3S/c21-14-5-6-17(22)19(7-14)32(30,31)27-15-8-16(28(11-15)12-24)10-26-20(29)25-9-13-3-1-2-4-18(13)23/h1-7,15-16,27H,8-11H2,(H2,25,26,29)/t15-,16-/m1/s1
InChIKeyRMGQPNNECGUIBN-HZPDHXFCSA-N
XLogP3.05
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.29
LogP ≤ 53.05
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-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea (CID 25196807) is 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea is N#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CNC(=O)NCc1ccccc1F.
What is the InChIKey of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is RMGQPNNECGUIBN-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H20Br2FN5O3S/c21-14-5-6-17(22)19(7-14)32(30,31)27-15-8-16(28(11-15)12-24)10-26-20(29)25-9-13-3-1-2-4-18(13)23/h1-7,15-16,27H,8-11H2,(H2,25,26,29)/t15-,16-/m1/s1.
What are the key properties of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea?
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 589.29 g/mol, XLogP of 3.05, 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-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 25196807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).