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

C20H18BrFN6O3 — CID 89184033

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIInChI=1S/C20H18BrFN6O3/c21-15-6-3-7-16(24-15)25-20(31)14-8-11(22)9-27(14)17(29)10-28-13-5-2-1-4-12(13)18(26-28)19(23)30/h1-7,11,14H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14+/m1/s1
InChIKeyVPOYJQHDFUARAM-RISCZKNCSA-N
MW489.31 g/mol
LogP1.87
Rot. Bonds5

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

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 89184033) has the molecular formula C20H18BrFN6O3 and a molecular weight of 489.31 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID89184033
Molecular FormulaC20H18BrFN6O3
Molecular Weight489.31 g/mol
Exact Mass488.06
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIInChI=1S/C20H18BrFN6O3/c21-15-6-3-7-16(24-15)25-20(31)14-8-11(22)9-27(14)17(29)10-28-13-5-2-1-4-12(13)18(26-28)19(23)30/h1-7,11,14H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14+/m1/s1
InChIKeyVPOYJQHDFUARAM-RISCZKNCSA-N
XLogP1.87
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 89184033) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]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]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VPOYJQHDFUARAM-RISCZKNCSA-N. The full InChI is InChI=1S/C20H18BrFN6O3/c21-15-6-3-7-16(24-15)25-20(31)14-8-11(22)9-27(14)17(29)10-28-13-5-2-1-4-12(13)18(26-28)19(23)30/h1-7,11,14H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 489.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]indazole-3-carboxamide is sourced from PubChem (CID 89184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).