methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H26BrF2N5O3 — CID 70911871

About methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70911871) has the molecular formula C28H26BrF2N5O3 and a molecular weight of 598.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70911871
• Molecular Formula: C28H26BrF2N5O3
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.12
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C28H26BrF2N5O3/c1-14(2)24(35-27(38)39-3)26(37)36-13-15(11-32)8-23(36)25-33-12-22(34-25)16-4-6-18-19-7-5-17(29)10-21(19)28(30,31)20(18)9-16/h4-7,9-10,12,14-15,23-24H,8,13H2,1-3H3,(H,33,34)(H,35,38)/t15-,23+,24+/m1/s1
• InChIKey: OILAUVSGJBELJX-BDJFWFNGSA-N
• XLogP: 5.75
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70911871) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OILAUVSGJBELJX-BDJFWFNGSA-N. The full InChI is InChI=1S/C28H26BrF2N5O3/c1-14(2)24(35-27(38)39-3)26(37)36-13-15(11-32)8-23(36)25-33-12-22(34-25)16-4-6-18-19-7-5-17(29)10-21(19)28(30,31)20(18)9-16/h4-7,9-10,12,14-15,23-24H,8,13H2,1-3H3,(H,33,34)(H,35,38)/t15-,23+,24+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 598.45 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70911871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).