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

C20H18BrFN6O4 — CID 126623957

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccco2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1
InChIInChI=1S/C20H18BrFN6O4/c21-16-4-1-5-17(24-16)25-20(31)14-7-11(22)9-27(14)18(29)10-28-13(15-3-2-6-32-15)8-12(26-28)19(23)30/h1-6,8,11,14H,7,9-10H2,(H2,23,30)(H,24,25,31)/t11-,14+/m1/s1
InChIKeyBSMRBJVZGJQTFC-RISCZKNCSA-N
MW505.30 g/mol
LogP1.98
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide (PubChem CID 126623957) has the molecular formula C20H18BrFN6O4 and a molecular weight of 505.30 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide
PubChem CID126623957
Molecular FormulaC20H18BrFN6O4
Molecular Weight505.30 g/mol
Exact Mass504.06
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccco2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1
InChIInChI=1S/C20H18BrFN6O4/c21-16-4-1-5-17(24-16)25-20(31)14-7-11(22)9-27(14)18(29)10-28-13(15-3-2-6-32-15)8-12(26-28)19(23)30/h1-6,8,11,14H,7,9-10H2,(H2,23,30)(H,24,25,31)/t11-,14+/m1/s1
InChIKeyBSMRBJVZGJQTFC-RISCZKNCSA-N
XLogP1.98
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-5-(furan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide (CID 126623957) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-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-(furan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide is NC(=O)c1cc(-c2ccco2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide?
The InChIKey is BSMRBJVZGJQTFC-RISCZKNCSA-N. The full InChI is InChI=1S/C20H18BrFN6O4/c21-16-4-1-5-17(24-16)25-20(31)14-7-11(22)9-27(14)18(29)10-28-13(15-3-2-6-32-15)8-12(26-28)19(23)30/h1-6,8,11,14H,7,9-10H2,(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]-5-(furan-2-yl)pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(furan-2-yl)pyrazole-3-carboxamide has a molecular weight of 505.30 g/mol, XLogP of 1.98, 6 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-(furan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 126623957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).