tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate

C32H37BrF2N6O3 — CID 166347241

IUPACtert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C[C@@H]1C(=O)N1Cc2cccc3c2C(CCC3(C)C)C1
InChIInChI=1S/C32H37BrF2N6O3/c1-31(2,3)44-30(43)40-15-19(41-16-23(37-38-41)20-12-22(34)26(33)27(35)28(20)36)11-24(40)29(42)39-13-17-7-6-8-21-25(17)18(14-39)9-10-32(21,4)5/h6-8,12,16,18-19,24H,9-11,13-15,36H2,1-5H3/t18?,19?,24-/m1/s1
InChIKeyPOAADYHBVKKGJG-RGELYXPASA-N
MW671.59 g/mol
LogP6.32
Rot. Bonds3

About tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 166347241) has the molecular formula C32H37BrF2N6O3 and a molecular weight of 671.59 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
PubChem CID166347241
Molecular FormulaC32H37BrF2N6O3
Molecular Weight671.59 g/mol
Exact Mass670.21
IUPAC Nametert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C[C@@H]1C(=O)N1Cc2cccc3c2C(CCC3(C)C)C1
InChIInChI=1S/C32H37BrF2N6O3/c1-31(2,3)44-30(43)40-15-19(41-16-23(37-38-41)20-12-22(34)26(33)27(35)28(20)36)11-24(40)29(42)39-13-17-7-6-8-21-25(17)18(14-39)9-10-32(21,4)5/h6-8,12,16,18-19,24H,9-11,13-15,36H2,1-5H3/t18?,19?,24-/m1/s1
InChIKeyPOAADYHBVKKGJG-RGELYXPASA-N
XLogP6.32
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate (CID 166347241) is tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-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-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C[C@@H]1C(=O)N1Cc2cccc3c2C(CCC3(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is POAADYHBVKKGJG-RGELYXPASA-N. The full InChI is InChI=1S/C32H37BrF2N6O3/c1-31(2,3)44-30(43)40-15-19(41-16-23(37-38-41)20-12-22(34)26(33)27(35)28(20)36)11-24(40)29(42)39-13-17-7-6-8-21-25(17)18(14-39)9-10-32(21,4)5/h6-8,12,16,18-19,24H,9-11,13-15,36H2,1-5H3/t18?,19?,24-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 671.59 g/mol, XLogP of 6.32, 3 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-(6,6-dimethyl-3,3a,4,5-tetrahydro-1H-benzo[de]isoquinoline-2-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166347241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).