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

C19H17BrF2N4O2 — CID 155754729

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

1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide (PubChem CID 155754729) has the molecular formula C19H17BrF2N4O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
• PubChem CID: 155754729
• Molecular Formula: C19H17BrF2N4O2
• Molecular Weight: 451.27 g/mol
• Exact Mass: 450.05
• IUPAC Name: 1-[(4-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)c1ccn(Cc2ccc(Br)cc2)c1
• InChI: InChI=1S/C19H17BrF2N4O2/c20-15-3-1-13(2-4-15)10-25-6-5-14(11-25)18(28)24-9-17(27)26-12-19(21,22)7-16(26)8-23/h1-6,11,16H,7,9-10,12H2,(H,24,28)/t16-/m0/s1
• InChIKey: PLWKNRSJOOHXQX-INIZCTEOSA-N
• XLogP: 2.79
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.27
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide (CID 155754729) is 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide.

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

The canonical SMILES for 1-[(4-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)c1ccn(Cc2ccc(Br)cc2)c1.

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

The InChIKey is PLWKNRSJOOHXQX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17BrF2N4O2/c20-15-3-1-13(2-4-15)10-25-6-5-14(11-25)18(28)24-9-17(27)26-12-19(21,22)7-16(26)8-23/h1-6,11,16H,7,9-10,12H2,(H,24,28)/t16-/m0/s1.

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

1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide has a molecular weight of 451.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155754729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).