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

C27H25BrFN7O3 — CID 126623332

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrFN7O3/c1-15(37)26-21-8-17(18-10-30-16(2)31-11-18)6-7-22(21)36(34-26)14-25(38)35-13-19(29)9-23(35)27(39)32-12-20-4-3-5-24(28)33-20/h3-8,10-11,19,23H,9,12-14H2,1-2H3,(H,32,39)/t19-,23+/m1/s1
InChIKeyGTLOMXKAYMVTJN-XXBNENTESA-N
MW594.45 g/mol
LogP3.42
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623332) has the molecular formula C27H25BrFN7O3 and a molecular weight of 594.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623332
Molecular FormulaC27H25BrFN7O3
Molecular Weight594.45 g/mol
Exact Mass593.12
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrFN7O3/c1-15(37)26-21-8-17(18-10-30-16(2)31-11-18)6-7-22(21)36(34-26)14-25(38)35-13-19(29)9-23(35)27(39)32-12-20-4-3-5-24(28)33-20/h3-8,10-11,19,23H,9,12-14H2,1-2H3,(H,32,39)/t19-,23+/m1/s1
InChIKeyGTLOMXKAYMVTJN-XXBNENTESA-N
XLogP3.42
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 53.42
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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623332) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GTLOMXKAYMVTJN-XXBNENTESA-N. The full InChI is InChI=1S/C27H25BrFN7O3/c1-15(37)26-21-8-17(18-10-30-16(2)31-11-18)6-7-22(21)36(34-26)14-25(38)35-13-19(29)9-23(35)27(39)32-12-20-4-3-5-24(28)33-20/h3-8,10-11,19,23H,9,12-14H2,1-2H3,(H,32,39)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 594.45 g/mol, XLogP of 3.42, 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(6-bromo-2-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).