3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide

C18H15BrF2IN5O2 — CID 155754630

About 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide

3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 155754630) has the molecular formula C18H15BrF2IN5O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 155754630
• Molecular Formula: C18H15BrF2IN5O2
• Molecular Weight: 578.16 g/mol
• Exact Mass: 576.94
• IUPAC Name: 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cn(Cc2ccc(I)cc2)nc1Br
• InChI: InChI=1S/C18H15BrF2IN5O2/c19-16-14(9-26(25-16)8-11-1-3-12(22)4-2-11)17(29)24-7-15(28)27-10-18(20,21)5-13(27)6-23/h1-4,9,13H,5,7-8,10H2,(H,24,29)/t13-/m0/s1
• InChIKey: DXQJEQWZSTXIAH-ZDUSSCGKSA-N
• XLogP: 2.79
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide (CID 155754630) is 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cn(Cc2ccc(I)cc2)nc1Br.

What is the InChIKey of 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is DXQJEQWZSTXIAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15BrF2IN5O2/c19-16-14(9-26(25-16)8-11-1-3-12(22)4-2-11)17(29)24-7-15(28)27-10-18(20,21)5-13(27)6-23/h1-4,9,13H,5,7-8,10H2,(H,24,29)/t13-/m0/s1.

What are the key properties of 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide?

3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 578.16 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155754630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).