(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C28H22BrFN6O3 — CID 118322950

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C28H22BrFN6O3/c1-17(37)21-15-35(22-8-6-18(12-20(21)22)7-9-25-31-10-3-11-32-25)16-27(38)36-14-19(30)13-23(36)28(39)34-26-5-2-4-24(29)33-26/h2-6,8,10-12,15,19,23H,13-14,16H2,1H3,(H,33,34,39)/t19-,23+/m1/s1
InChIKeyDMQPSXYELOFHEQ-XXBNENTESA-N
MW589.43 g/mol
LogP3.77
Rot. Bonds5

About (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322950) has the molecular formula C28H22BrFN6O3 and a molecular weight of 589.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322950
Molecular FormulaC28H22BrFN6O3
Molecular Weight589.43 g/mol
Exact Mass588.09
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C28H22BrFN6O3/c1-17(37)21-15-35(22-8-6-18(12-20(21)22)7-9-25-31-10-3-11-32-25)16-27(38)36-14-19(30)13-23(36)28(39)34-26-5-2-4-24(29)33-26/h2-6,8,10-12,15,19,23H,13-14,16H2,1H3,(H,33,34,39)/t19-,23+/m1/s1
InChIKeyDMQPSXYELOFHEQ-XXBNENTESA-N
XLogP3.77
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118322950) is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DMQPSXYELOFHEQ-XXBNENTESA-N. The full InChI is InChI=1S/C28H22BrFN6O3/c1-17(37)21-15-35(22-8-6-18(12-20(21)22)7-9-25-31-10-3-11-32-25)16-27(38)36-14-19(30)13-23(36)28(39)34-26-5-2-4-24(29)33-26/h2-6,8,10-12,15,19,23H,13-14,16H2,1H3,(H,33,34,39)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 589.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).