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

C31H34BrFN4O2 — CID 10188747

IUPAC(2S)-2-N-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCc1ccccc1Br)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C31H34BrFN4O2/c32-28-5-2-1-4-23(28)18-34-30(38)29-6-3-13-36(29)31(39)35-25-16-26-11-12-27(17-25)37(26)19-20-7-8-22-15-24(33)10-9-21(22)14-20/h1-2,4-5,7-10,14-15,25-27,29H,3,6,11-13,16-19H2,(H,34,38)(H,35,39)/t25?,26?,27?,29-/m0/s1
InChIKeyWZEFSOPBJJQOGK-PQVBAYDNSA-N
MW593.54 g/mol
LogP5.73
Rot. Bonds6

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

(2S)-2-N-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 10188747) has the molecular formula C31H34BrFN4O2 and a molecular weight of 593.54 g/mol. Its IUPAC name is (2S)-2-N-[(2-bromophenyl)methyl]-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-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID10188747
Molecular FormulaC31H34BrFN4O2
Molecular Weight593.54 g/mol
Exact Mass592.18
IUPAC Name(2S)-2-N-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCc1ccccc1Br)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C31H34BrFN4O2/c32-28-5-2-1-4-23(28)18-34-30(38)29-6-3-13-36(29)31(39)35-25-16-26-11-12-27(17-25)37(26)19-20-7-8-22-15-24(33)10-9-21(22)14-20/h1-2,4-5,7-10,14-15,25-27,29H,3,6,11-13,16-19H2,(H,34,38)(H,35,39)/t25?,26?,27?,29-/m0/s1
InChIKeyWZEFSOPBJJQOGK-PQVBAYDNSA-N
XLogP5.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2-bromophenyl)methyl]-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-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (CID 10188747) is (2S)-2-N-[(2-bromophenyl)methyl]-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-[(2-bromophenyl)methyl]-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-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is O=C(NCc1ccccc1Br)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of (2S)-2-N-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is WZEFSOPBJJQOGK-PQVBAYDNSA-N. The full InChI is InChI=1S/C31H34BrFN4O2/c32-28-5-2-1-4-23(28)18-34-30(38)29-6-3-13-36(29)31(39)35-25-16-26-11-12-27(17-25)37(26)19-20-7-8-22-15-24(33)10-9-21(22)14-20/h1-2,4-5,7-10,14-15,25-27,29H,3,6,11-13,16-19H2,(H,34,38)(H,35,39)/t25?,26?,27?,29-/m0/s1.
What are the key properties of (2S)-2-N-[(2-bromophenyl)methyl]-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[(2-bromophenyl)methyl]-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 593.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2-bromophenyl)methyl]-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 10188747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).