(2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

C30H32BrFN4O2 — CID 62706465

IUPAC(2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1cccc(Br)c1)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C30H32BrFN4O2/c31-22-3-1-4-24(15-22)33-29(37)28-5-2-12-35(28)30(38)34-25-16-26-10-11-27(17-25)36(26)18-19-6-7-21-14-23(32)9-8-20(21)13-19/h1,3-4,6-9,13-15,25-28H,2,5,10-12,16-18H2,(H,33,37)(H,34,38)/t25?,26-,27+,28-/m0/s1
InChIKeyDEXIKTIXCRCWFC-GOONQJDGSA-N
MW579.51 g/mol
LogP6.05
Rot. Bonds5

About (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 62706465) has the molecular formula C30H32BrFN4O2 and a molecular weight of 579.51 g/mol. Its IUPAC name is (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-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-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID62706465
Molecular FormulaC30H32BrFN4O2
Molecular Weight579.51 g/mol
Exact Mass578.17
IUPAC Name(2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1cccc(Br)c1)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C30H32BrFN4O2/c31-22-3-1-4-24(15-22)33-29(37)28-5-2-12-35(28)30(38)34-25-16-26-10-11-27(17-25)36(26)18-19-6-7-21-14-23(32)9-8-20(21)13-19/h1,3-4,6-9,13-15,25-28H,2,5,10-12,16-18H2,(H,33,37)(H,34,38)/t25?,26-,27+,28-/m0/s1
InChIKeyDEXIKTIXCRCWFC-GOONQJDGSA-N
XLogP6.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-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-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (CID 62706465) is (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-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-(3-bromophenyl)-1-N-[(1S,5R)-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-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1cccc(Br)c1)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is DEXIKTIXCRCWFC-GOONQJDGSA-N. The full InChI is InChI=1S/C30H32BrFN4O2/c31-22-3-1-4-24(15-22)33-29(37)28-5-2-12-35(28)30(38)34-25-16-26-10-11-27(17-25)36(26)18-19-6-7-21-14-23(32)9-8-20(21)13-19/h1,3-4,6-9,13-15,25-28H,2,5,10-12,16-18H2,(H,33,37)(H,34,38)/t25?,26-,27+,28-/m0/s1.
What are the key properties of (2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-(3-bromophenyl)-1-N-[(1S,5R)-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-(3-bromophenyl)-1-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 62706465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).