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

C27H25BrFN7O4 — CID 126618419

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(Oc3ncc(C)cn3)cc12
InChIInChI=1S/C27H25BrFN7O4/c1-14-10-30-27(31-11-14)40-18-5-6-20-19(9-18)24(16(3)37)34-36(20)13-23(38)35-12-17(29)8-21(35)26(39)33-25-15(2)4-7-22(28)32-25/h4-7,9-11,17,21H,8,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/m1/s1
InChIKeySVVQVQYWSVCYGE-UTKZUKDTSA-N
MW610.44 g/mol
LogP4.17
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618419) has the molecular formula C27H25BrFN7O4 and a molecular weight of 610.44 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-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-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618419
Molecular FormulaC27H25BrFN7O4
Molecular Weight610.44 g/mol
Exact Mass609.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(Oc3ncc(C)cn3)cc12
InChIInChI=1S/C27H25BrFN7O4/c1-14-10-30-27(31-11-14)40-18-5-6-20-19(9-18)24(16(3)37)34-36(20)13-23(38)35-12-17(29)8-21(35)26(39)33-25-15(2)4-7-22(28)32-25/h4-7,9-11,17,21H,8,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/m1/s1
InChIKeySVVQVQYWSVCYGE-UTKZUKDTSA-N
XLogP4.17
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.44
LogP ≤ 54.17
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-3-methyl-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-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126618419) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-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-3-methyl-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-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)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-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SVVQVQYWSVCYGE-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H25BrFN7O4/c1-14-10-30-27(31-11-14)40-18-5-6-20-19(9-18)24(16(3)37)34-36(20)13-23(38)35-12-17(29)8-21(35)26(39)33-25-15(2)4-7-22(28)32-25/h4-7,9-11,17,21H,8,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/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-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 610.44 g/mol, XLogP of 4.17, 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-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).