[(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C23H24BrF2N5O3 — CID 67345647

About [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67345647) has the molecular formula C23H24BrF2N5O3 and a molecular weight of 536.38 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67345647
• Molecular Formula: C23H24BrF2N5O3
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.10
• IUPAC Name: [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3n2)[nH]1)N(C)C(=O)O
• InChI: InChI=1S/C23H24BrF2N5O3/c1-12(2)19(30(3)22(33)34)21(32)31-11-23(25,26)9-18(31)20-27-10-17(29-20)16-6-4-13-8-14(24)5-7-15(13)28-16/h4-8,10,12,18-19H,9,11H2,1-3H3,(H,27,29)(H,33,34)/t18-,19-/m0/s1
• InChIKey: WFOOUIVXWPUJJB-OALUTQOASA-N
• XLogP: 4.93
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67345647) is [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3n2)[nH]1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is WFOOUIVXWPUJJB-OALUTQOASA-N. The full InChI is InChI=1S/C23H24BrF2N5O3/c1-12(2)19(30(3)22(33)34)21(32)31-11-23(25,26)9-18(31)20-27-10-17(29-20)16-6-4-13-8-14(24)5-7-15(13)28-16/h4-8,10,12,18-19H,9,11H2,1-3H3,(H,27,29)(H,33,34)/t18-,19-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 536.38 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-(6-bromoquinolin-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67345647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).