1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide

C27H21BrFN7O3 — CID 118322919

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ccccn3)cc12
InChIInChI=1S/C27H21BrFN7O3/c28-22-5-3-6-23(32-22)33-27(39)21-13-17(29)14-35(21)24(37)15-36-20-10-8-16(7-9-18-4-1-2-11-31-18)12-19(20)25(34-36)26(30)38/h1-6,8,10-12,17,21H,13-15H2,(H2,30,38)(H,32,33,39)/t17-,21+/m1/s1
InChIKeyMOMURJHRZGVIBQ-UTKZUKDTSA-N
MW590.41 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322919) has the molecular formula C27H21BrFN7O3 and a molecular weight of 590.41 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322919
Molecular FormulaC27H21BrFN7O3
Molecular Weight590.41 g/mol
Exact Mass589.09
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ccccn3)cc12
InChIInChI=1S/C27H21BrFN7O3/c28-22-5-3-6-23(32-22)33-27(39)21-13-17(29)14-35(21)24(37)15-36-20-10-8-16(7-9-18-4-1-2-11-31-18)12-19(20)25(34-36)26(30)38/h1-6,8,10-12,17,21H,13-15H2,(H2,30,38)(H,32,33,39)/t17-,21+/m1/s1
InChIKeyMOMURJHRZGVIBQ-UTKZUKDTSA-N
XLogP2.67
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide (CID 118322919) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ccccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is MOMURJHRZGVIBQ-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H21BrFN7O3/c28-22-5-3-6-23(32-22)33-27(39)21-13-17(29)14-35(21)24(37)15-36-20-10-8-16(7-9-18-4-1-2-11-31-18)12-19(20)25(34-36)26(30)38/h1-6,8,10-12,17,21H,13-15H2,(H2,30,38)(H,32,33,39)/t17-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 590.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).