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

C27H24BrFN6O4 — CID 118323560

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H24BrFN6O4/c1-15(36)20-13-34(21-7-6-16(8-19(20)21)17-10-30-27(39-2)31-11-17)14-25(37)35-12-18(29)9-22(35)26(38)33-24-5-3-4-23(28)32-24/h3-8,10-11,13,18,22H,9,12,14H2,1-2H3,(H,32,33,38)/t18-,22+/m1/s1
InChIKeyPUGGYQZDKDFYBO-GCJKJVERSA-N
MW595.43 g/mol
LogP4.04
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323560) has the molecular formula C27H24BrFN6O4 and a molecular weight of 595.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)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-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323560
Molecular FormulaC27H24BrFN6O4
Molecular Weight595.43 g/mol
Exact Mass594.10
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
InChIInChI=1S/C27H24BrFN6O4/c1-15(36)20-13-34(21-7-6-16(8-19(20)21)17-10-30-27(39-2)31-11-17)14-25(37)35-12-18(29)9-22(35)26(38)33-24-5-3-4-23(28)32-24/h3-8,10-11,13,18,22H,9,12,14H2,1-2H3,(H,32,33,38)/t18-,22+/m1/s1
InChIKeyPUGGYQZDKDFYBO-GCJKJVERSA-N
XLogP4.04
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxypyrimidin-5-yl)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-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 118323560) is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)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-methoxypyrimidin-5-yl)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-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)cn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PUGGYQZDKDFYBO-GCJKJVERSA-N. The full InChI is InChI=1S/C27H24BrFN6O4/c1-15(36)20-13-34(21-7-6-16(8-19(20)21)17-10-30-27(39-2)31-11-17)14-25(37)35-12-18(29)9-22(35)26(38)33-24-5-3-4-23(28)32-24/h3-8,10-11,13,18,22H,9,12,14H2,1-2H3,(H,32,33,38)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).