(2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

C30H32BrFN4O2 — CID 10231872

About (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 10231872) has the molecular formula C30H32BrFN4O2 and a molecular weight of 579.51 g/mol. Its IUPAC name is (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 10231872
• Molecular Formula: C30H32BrFN4O2
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.17
• IUPAC Name: (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
• InChI: InChI=1S/C30H32BrFN4O2/c31-22-6-9-24(10-7-22)33-29(37)28-2-1-13-35(28)30(38)34-25-16-26-11-12-27(17-25)36(26)18-19-3-4-21-15-23(32)8-5-20(21)14-19/h3-10,14-15,25-28H,1-2,11-13,16-18H2,(H,33,37)(H,34,38)/t25?,26?,27?,28-/m0/s1
• InChIKey: UHTQTGHXKJNPMK-OYGGZRDRSA-N
• XLogP: 6.05
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (CID 10231872) is (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1.

What is the InChIKey of (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is UHTQTGHXKJNPMK-OYGGZRDRSA-N. The full InChI is InChI=1S/C30H32BrFN4O2/c31-22-6-9-24(10-7-22)33-29(37)28-2-1-13-35(28)30(38)34-25-16-26-11-12-27(17-25)36(26)18-19-3-4-21-15-23(32)8-5-20(21)14-19/h3-10,14-15,25-28H,1-2,11-13,16-18H2,(H,33,37)(H,34,38)/t25?,26?,27?,28-/m0/s1.

What are the key properties of (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?

(2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 579.51 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-N-(4-bromophenyl)-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10231872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).