tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C32H39BrF2N6O3 — CID 166354411

About tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 166354411) has the molecular formula C32H39BrF2N6O3 and a molecular weight of 673.60 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 166354411
• Molecular Formula: C32H39BrF2N6O3
• Molecular Weight: 673.60 g/mol
• Exact Mass: 672.22
• IUPAC Name: tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)c1ccc(CC2CCN(C(=O)[C@H]3CC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CN3C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C32H39BrF2N6O3/c1-18(2)21-8-6-19(7-9-21)12-20-10-11-39(15-20)30(42)26-13-22(16-40(26)31(43)44-32(3,4)5)41-17-25(37-38-41)23-14-24(34)27(33)28(35)29(23)36/h6-9,14,17-18,20,22,26H,10-13,15-16,36H2,1-5H3/t20?,22?,26-/m1/s1
• InChIKey: NFZKLCRKFZQIBF-YDJYNLAZSA-N
• XLogP: 6.33
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 166354411) is tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)c1ccc(CC2CCN(C(=O)[C@H]3CC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CN3C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is NFZKLCRKFZQIBF-YDJYNLAZSA-N. The full InChI is InChI=1S/C32H39BrF2N6O3/c1-18(2)21-8-6-19(7-9-21)12-20-10-11-39(15-20)30(42)26-13-22(16-40(26)31(43)44-32(3,4)5)41-17-25(37-38-41)23-14-24(34)27(33)28(35)29(23)36/h6-9,14,17-18,20,22,26H,10-13,15-16,36H2,1-5H3/t20?,22?,26-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 673.60 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166354411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).