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

C27H25BrFN7O4 — CID 126618404

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-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(Oc3cnc(C)cn3)cc12
InChIInChI=1S/C27H25BrFN7O4/c1-14-4-7-22(28)32-26(14)33-27(39)21-8-17(29)12-35(21)24(38)13-36-20-6-5-18(9-19(20)25(34-36)16(3)37)40-23-11-30-15(2)10-31-23/h4-7,9-11,17,21H,8,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/m1/s1
InChIKeyNTHLSDUFSRADPQ-UTKZUKDTSA-N
MW610.44 g/mol
LogP4.17
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-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-methylpyrazin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618404) 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-methylpyrazin-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-methylpyrazin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618404
Molecular FormulaC27H25BrFN7O4
Molecular Weight610.44 g/mol
Exact Mass609.11
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-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(Oc3cnc(C)cn3)cc12
InChIInChI=1S/C27H25BrFN7O4/c1-14-4-7-22(28)32-26(14)33-27(39)21-8-17(29)12-35(21)24(38)13-36-20-6-5-18(9-19(20)25(34-36)16(3)37)40-23-11-30-15(2)10-31-23/h4-7,9-11,17,21H,8,12-13H2,1-3H3,(H,32,33,39)/t17-,21+/m1/s1
InChIKeyNTHLSDUFSRADPQ-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-methylpyrazin-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-methylpyrazin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126618404) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-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-methylpyrazin-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-methylpyrazin-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(Oc3cnc(C)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is NTHLSDUFSRADPQ-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H25BrFN7O4/c1-14-4-7-22(28)32-26(14)33-27(39)21-8-17(29)12-35(21)24(38)13-36-20-6-5-18(9-19(20)25(34-36)16(3)37)40-23-11-30-15(2)10-31-23/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-methylpyrazin-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-methylpyrazin-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-methylpyrazin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).