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

C26H22BrFN6O3 — CID 118323575

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-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(-c3cncnc3)cc12
InChIInChI=1S/C26H22BrFN6O3/c1-15(35)20-12-33(21-6-5-16(7-19(20)21)17-9-29-14-30-10-17)13-25(36)34-11-18(28)8-22(34)26(37)32-24-4-2-3-23(27)31-24/h2-7,9-10,12,14,18,22H,8,11,13H2,1H3,(H,31,32,37)/t18-,22+/m1/s1
InChIKeyJZOXZNIXHYIHNY-GCJKJVERSA-N
MW565.40 g/mol
LogP4.04
Rot. Bonds6

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

(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323575) has the molecular formula C26H22BrFN6O3 and a molecular weight of 565.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323575
Molecular FormulaC26H22BrFN6O3
Molecular Weight565.40 g/mol
Exact Mass564.09
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-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(-c3cncnc3)cc12
InChIInChI=1S/C26H22BrFN6O3/c1-15(35)20-12-33(21-6-5-16(7-19(20)21)17-9-29-14-30-10-17)13-25(36)34-11-18(28)8-22(34)26(37)32-24-4-2-3-23(27)31-24/h2-7,9-10,12,14,18,22H,8,11,13H2,1H3,(H,31,32,37)/t18-,22+/m1/s1
InChIKeyJZOXZNIXHYIHNY-GCJKJVERSA-N
XLogP4.04
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118323575) is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-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-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-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(-c3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JZOXZNIXHYIHNY-GCJKJVERSA-N. The full InChI is InChI=1S/C26H22BrFN6O3/c1-15(35)20-12-33(21-6-5-16(7-19(20)21)17-9-29-14-30-10-17)13-25(36)34-11-18(28)8-22(34)26(37)32-24-4-2-3-23(27)31-24/h2-7,9-10,12,14,18,22H,8,11,13H2,1H3,(H,31,32,37)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 565.40 g/mol, XLogP of 4.04, 6 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-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).