5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide

C19H16Br2F2N4O2 — CID 155754629

About 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide

5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide (PubChem CID 155754629) has the molecular formula C19H16Br2F2N4O2 and a molecular weight of 530.17 g/mol. Its IUPAC name is 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
• PubChem CID: 155754629
• Molecular Formula: C19H16Br2F2N4O2
• Molecular Weight: 530.17 g/mol
• Exact Mass: 527.96
• IUPAC Name: 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cc(Br)n(Cc2cccc(Br)c2)c1
• InChI: InChI=1S/C19H16Br2F2N4O2/c20-14-3-1-2-12(4-14)9-26-10-13(5-16(26)21)18(29)25-8-17(28)27-11-19(22,23)6-15(27)7-24/h1-5,10,15H,6,8-9,11H2,(H,25,29)/t15-/m0/s1
• InChIKey: OSIWWXLXFUFQQO-HNNXBMFYSA-N
• XLogP: 3.55
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.17
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide?

The IUPAC name of 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide (CID 155754629) is 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cc(Br)n(Cc2cccc(Br)c2)c1.

What is the InChIKey of 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide?

The InChIKey is OSIWWXLXFUFQQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16Br2F2N4O2/c20-14-3-1-2-12(4-14)9-26-10-13(5-16(26)21)18(29)25-8-17(28)27-11-19(22,23)6-15(27)7-24/h1-5,10,15H,6,8-9,11H2,(H,25,29)/t15-/m0/s1.

What are the key properties of 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide?

5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide has a molecular weight of 530.17 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155754629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).