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

C17H17Br2FN6O3 — CID 126622624

IUPAC4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(N)=O)nn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C17H17Br2FN6O3/c1-8-14(19)15(16(21)28)24-26(8)7-13(27)25-6-9(20)5-10(25)17(29)23-12-4-2-3-11(18)22-12/h2-4,9-10H,5-7H2,1H3,(H2,21,28)(H,22,23,29)/t9-,10+/m1/s1
InChIKeyLAKSIBKLSIWBKE-ZJUUUORDSA-N
MW532.17 g/mol
LogP1.79
Rot. Bonds5

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

4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide (PubChem CID 126622624) has the molecular formula C17H17Br2FN6O3 and a molecular weight of 532.17 g/mol. Its IUPAC name is 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide
PubChem CID126622624
Molecular FormulaC17H17Br2FN6O3
Molecular Weight532.17 g/mol
Exact Mass529.97
IUPAC Name4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(N)=O)nn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C17H17Br2FN6O3/c1-8-14(19)15(16(21)28)24-26(8)7-13(27)25-6-9(20)5-10(25)17(29)23-12-4-2-3-11(18)22-12/h2-4,9-10H,5-7H2,1H3,(H2,21,28)(H,22,23,29)/t9-,10+/m1/s1
InChIKeyLAKSIBKLSIWBKE-ZJUUUORDSA-N
XLogP1.79
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.17
LogP ≤ 51.79
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 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide (CID 126622624) is 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide is Cc1c(Br)c(C(N)=O)nn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LAKSIBKLSIWBKE-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H17Br2FN6O3/c1-8-14(19)15(16(21)28)24-26(8)7-13(27)25-6-9(20)5-10(25)17(29)23-12-4-2-3-11(18)22-12/h2-4,9-10H,5-7H2,1H3,(H2,21,28)(H,22,23,29)/t9-,10+/m1/s1.
What are the key properties of 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide?
4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 532.17 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126622624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).