(1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C26H33BrFN3O2 — CID 90770469

About (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 90770469) has the molecular formula C26H33BrFN3O2 and a molecular weight of 518.47 g/mol. Its IUPAC name is (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• PubChem CID: 90770469
• Molecular Formula: C26H33BrFN3O2
• Molecular Weight: 518.47 g/mol
• Exact Mass: 517.17
• IUPAC Name: (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
• SMILES: NC(=O)[C@]1(CCCCN2CCCC2)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O
• InChI: InChI=1S/C26H33BrFN3O2/c27-18-6-5-17(19(28)15-18)16-26(23(30)33)21-8-7-20(24(21)10-11-24)25(26,22(29)32)9-1-2-12-31-13-3-4-14-31/h5-8,15,20-21H,1-4,9-14,16H2,(H2,29,32)(H2,30,33)/t20-,21+,25+,26+/m1/s1
• InChIKey: YKCLWMKHYRGWOA-SYUUKGODSA-N
• XLogP: 3.94
• TPSA: 89.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The IUPAC name of (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 90770469) is (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

What is the SMILES notation for (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The canonical SMILES for (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NC(=O)[C@]1(CCCCN2CCCC2)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O.

What is the InChIKey of (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

The InChIKey is YKCLWMKHYRGWOA-SYUUKGODSA-N. The full InChI is InChI=1S/C26H33BrFN3O2/c27-18-6-5-17(19(28)15-18)16-26(23(30)33)21-8-7-20(24(21)10-11-24)25(26,22(29)32)9-1-2-12-31-13-3-4-14-31/h5-8,15,20-21H,1-4,9-14,16H2,(H2,29,32)(H2,30,33)/t20-,21+,25+,26+/m1/s1.

What are the key properties of (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?

(1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 518.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4R)-2-[(4-bromo-2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 90770469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).