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

C30H32BrFN8O3 — CID 126643293

IUPAC(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@@](F)(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H32BrFN8O3/c1-17-6-9-25(31)35-28(17)36-29(43)24-11-30(32,15-38(4)5)16-39(24)26(42)14-40-23-8-7-20(21-12-33-19(3)34-13-21)10-22(23)27(37-40)18(2)41/h6-10,12-13,24H,11,14-16H2,1-5H3,(H,35,36,43)/t24-,30-/m0/s1
InChIKeyHFKYPZIYNQFXMI-NGQVCNFZSA-N
MW651.54 g/mol
LogP3.98
Rot. Bonds8

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

(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643293) has the molecular formula C30H32BrFN8O3 and a molecular weight of 651.54 g/mol. Its IUPAC name is (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643293
Molecular FormulaC30H32BrFN8O3
Molecular Weight651.54 g/mol
Exact Mass650.18
IUPAC Name(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@@](F)(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H32BrFN8O3/c1-17-6-9-25(31)35-28(17)36-29(43)24-11-30(32,15-38(4)5)16-39(24)26(42)14-40-23-8-7-20(21-12-33-19(3)34-13-21)10-22(23)27(37-40)18(2)41/h6-10,12-13,24H,11,14-16H2,1-5H3,(H,35,36,43)/t24-,30-/m0/s1
InChIKeyHFKYPZIYNQFXMI-NGQVCNFZSA-N
XLogP3.98
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
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,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643293) is (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@@](F)(CN(C)C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HFKYPZIYNQFXMI-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H32BrFN8O3/c1-17-6-9-25(31)35-28(17)36-29(43)24-11-30(32,15-38(4)5)16-39(24)26(42)14-40-23-8-7-20(21-12-33-19(3)34-13-21)10-22(23)27(37-40)18(2)41/h6-10,12-13,24H,11,14-16H2,1-5H3,(H,35,36,43)/t24-,30-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 651.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).