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(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C26H24BrFN8O3 — CID 126623439

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)cn1
InChIInChI=1S/C26H24BrFN8O3/c1-3-22-30-8-16(9-31-22)15-4-5-19-18(6-15)25(14(2)37)34-36(19)13-24(38)35-12-17(28)7-20(35)26(39)33-23-11-29-10-21(27)32-23/h4-6,8-11,17,20H,3,7,12-13H2,1-2H3,(H,32,33,39)/t17-,20+/m1/s1
InChIKeyBVHITBYIZORSBO-XLIONFOSSA-N
MW595.43 g/mol
LogP3.39
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623439) has the molecular formula C26H24BrFN8O3 and a molecular weight of 595.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623439
Molecular FormulaC26H24BrFN8O3
Molecular Weight595.43 g/mol
Exact Mass594.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)cn1
InChIInChI=1S/C26H24BrFN8O3/c1-3-22-30-8-16(9-31-22)15-4-5-19-18(6-15)25(14(2)37)34-36(19)13-24(38)35-12-17(28)7-20(35)26(39)33-23-11-29-10-21(27)32-23/h4-6,8-11,17,20H,3,7,12-13H2,1-2H3,(H,32,33,39)/t17-,20+/m1/s1
InChIKeyBVHITBYIZORSBO-XLIONFOSSA-N
XLogP3.39
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126623439) is (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)cn1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BVHITBYIZORSBO-XLIONFOSSA-N. The full InChI is InChI=1S/C26H24BrFN8O3/c1-3-22-30-8-16(9-31-22)15-4-5-19-18(6-15)25(14(2)37)34-36(19)13-24(38)35-12-17(28)7-20(35)26(39)33-23-11-29-10-21(27)32-23/h4-6,8-11,17,20H,3,7,12-13H2,1-2H3,(H,32,33,39)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 595.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-ethylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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