(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide

C20H18BrFN6O3 — CID 88922095

IUPAC(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIInChI=1S/C20H18BrFN6O3/c21-16-6-3-7-17(25-16)26-18(29)15-8-11(22)9-28(15)20(31)24-13-10-27(19(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15+/m1/s1
InChIKeyNUCPVHUPYSHYBF-ABAIWWIYSA-N
MW489.31 g/mol
LogP3.31
Rot. Bonds3

About (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide

(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide (PubChem CID 88922095) has the molecular formula C20H18BrFN6O3 and a molecular weight of 489.31 g/mol. Its IUPAC name is (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide
PubChem CID88922095
Molecular FormulaC20H18BrFN6O3
Molecular Weight489.31 g/mol
Exact Mass488.06
IUPAC Name(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21
InChIInChI=1S/C20H18BrFN6O3/c21-16-6-3-7-17(25-16)26-18(29)15-8-11(22)9-28(15)20(31)24-13-10-27(19(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15+/m1/s1
InChIKeyNUCPVHUPYSHYBF-ABAIWWIYSA-N
XLogP3.31
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide (CID 88922095) is (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide is NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc21.
What is the InChIKey of (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide?
The InChIKey is NUCPVHUPYSHYBF-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H18BrFN6O3/c21-16-6-3-7-17(25-16)26-18(29)15-8-11(22)9-28(15)20(31)24-13-10-27(19(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15+/m1/s1.
What are the key properties of (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide?
(2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide has a molecular weight of 489.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-N-(6-bromo-2-pyridinyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoropyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 88922095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).