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

C26H22BrF2N7O4 — CID 126618384

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12
InChIInChI=1S/C26H22BrF2N7O4/c1-13-9-30-26(31-10-13)40-16-3-5-19-17(8-16)23(14(2)37)34-36(19)12-22(38)35-11-15(28)7-20(35)25(39)33-21-6-4-18(29)24(27)32-21/h3-6,8-10,15,20H,7,11-12H2,1-2H3,(H,32,33,39)/t15-,20+/m1/s1
InChIKeyDIZTXSVYLRGOPH-QRWLVFNGSA-N
MW614.41 g/mol
LogP4.00
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618384) has the molecular formula C26H22BrF2N7O4 and a molecular weight of 614.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618384
Molecular FormulaC26H22BrF2N7O4
Molecular Weight614.41 g/mol
Exact Mass613.09
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12
InChIInChI=1S/C26H22BrF2N7O4/c1-13-9-30-26(31-10-13)40-16-3-5-19-17(8-16)23(14(2)37)34-36(19)12-22(38)35-11-15(28)7-20(35)25(39)33-21-6-4-18(29)24(27)32-21/h3-6,8-10,15,20H,7,11-12H2,1-2H3,(H,32,33,39)/t15-,20+/m1/s1
InChIKeyDIZTXSVYLRGOPH-QRWLVFNGSA-N
XLogP4.00
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.41
LogP ≤ 54.00
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,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126618384) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DIZTXSVYLRGOPH-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H22BrF2N7O4/c1-13-9-30-26(31-10-13)40-16-3-5-19-17(8-16)23(14(2)37)34-36(19)12-22(38)35-11-15(28)7-20(35)25(39)33-21-6-4-18(29)24(27)32-21/h3-6,8-10,15,20H,7,11-12H2,1-2H3,(H,32,33,39)/t15-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 614.41 g/mol, XLogP of 4.00, 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-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).