1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide

C22H23BrFN7O4 — CID 142420755

IUPAC1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1/C=C/C(=O)NC1CC1
InChIInChI=1S/C22H23BrFN7O4/c23-16-2-1-3-17(27-16)28-22(35)15-8-13(24)10-31(15)19(33)11-30-9-12(20(29-30)21(25)34)4-7-18(32)26-14-5-6-14/h1-4,7,9,13-15H,5-6,8,10-11H2,(H2,25,34)(H,26,32)(H,27,28,35)/b7-4+/t13-,15+/m1/s1
InChIKeyOOXLXTYPZPJASM-DKIZZRPMSA-N
MW548.37 g/mol
LogP1.01
Rot. Bonds8

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide (PubChem CID 142420755) has the molecular formula C22H23BrFN7O4 and a molecular weight of 548.37 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide
PubChem CID142420755
Molecular FormulaC22H23BrFN7O4
Molecular Weight548.37 g/mol
Exact Mass547.10
IUPAC Name1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1/C=C/C(=O)NC1CC1
InChIInChI=1S/C22H23BrFN7O4/c23-16-2-1-3-17(27-16)28-22(35)15-8-13(24)10-31(15)19(33)11-30-9-12(20(29-30)21(25)34)4-7-18(32)26-14-5-6-14/h1-4,7,9,13-15H,5-6,8,10-11H2,(H2,25,34)(H,26,32)(H,27,28,35)/b7-4+/t13-,15+/m1/s1
InChIKeyOOXLXTYPZPJASM-DKIZZRPMSA-N
XLogP1.01
TPSA152.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.37
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide (CID 142420755) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]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]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cc1/C=C/C(=O)NC1CC1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide?
The InChIKey is OOXLXTYPZPJASM-DKIZZRPMSA-N. The full InChI is InChI=1S/C22H23BrFN7O4/c23-16-2-1-3-17(27-16)28-22(35)15-8-13(24)10-31(15)19(33)11-30-9-12(20(29-30)21(25)34)4-7-18(32)26-14-5-6-14/h1-4,7,9,13-15H,5-6,8,10-11H2,(H2,25,34)(H,26,32)(H,27,28,35)/b7-4+/t13-,15+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide has a molecular weight of 548.37 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 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]-4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]pyrazole-3-carboxamide is sourced from PubChem (CID 142420755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).