(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide

C26H23BrFN7O4 — CID 126643262

IUPAC(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)[C@@H](O)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23BrFN7O4/c1-13(36)23-17-8-15(16-9-29-14(2)30-10-16)6-7-19(17)35(33-23)12-22(37)34-11-18(28)25(38)24(34)26(39)32-21-5-3-4-20(27)31-21/h3-10,18,24-25,38H,11-12H2,1-2H3,(H,31,32,39)/t18-,24-,25+/m0/s1
InChIKeyNHJXMWVWNIXMJZ-RIEVBORMSA-N
MW596.42 g/mol
LogP2.71
Rot. Bonds6

About (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 126643262) has the molecular formula C26H23BrFN7O4 and a molecular weight of 596.42 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide
PubChem CID126643262
Molecular FormulaC26H23BrFN7O4
Molecular Weight596.42 g/mol
Exact Mass595.10
IUPAC Name(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)[C@@H](O)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C26H23BrFN7O4/c1-13(36)23-17-8-15(16-9-29-14(2)30-10-16)6-7-19(17)35(33-23)12-22(37)34-11-18(28)25(38)24(34)26(39)32-21-5-3-4-20(27)31-21/h3-10,18,24-25,38H,11-12H2,1-2H3,(H,31,32,39)/t18-,24-,25+/m0/s1
InChIKeyNHJXMWVWNIXMJZ-RIEVBORMSA-N
XLogP2.71
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide (CID 126643262) is (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)[C@@H](O)[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NHJXMWVWNIXMJZ-RIEVBORMSA-N. The full InChI is InChI=1S/C26H23BrFN7O4/c1-13(36)23-17-8-15(16-9-29-14(2)30-10-16)6-7-19(17)35(33-23)12-22(37)34-11-18(28)25(38)24(34)26(39)32-21-5-3-4-20(27)31-21/h3-10,18,24-25,38H,11-12H2,1-2H3,(H,31,32,39)/t18-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 596.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoro-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 126643262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).