[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde

C52H53Cl3F12N8O9 — CID 159695179

About [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde

[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159695179) has the molecular formula C52H53Cl3F12N8O9 and a molecular weight of 1268.38 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159695179
• Molecular Formula: C52H53Cl3F12N8O9
• Molecular Weight: 1268.38 g/mol
• Exact Mass: 1266.28
• IUPAC Name: [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)C[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@H]1F.CC(C)(C)OC(=O)N[C@H]1CNC[C@H]1F.N[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@H]1F.O=C(O)c1cc2cc(Cl)c(F)c(F)c2[nH]1.O=CC(F)(F)F
• InChI: InChI=1S/C19H20ClF3N2O3.C13H11ClF3N3O.C9H4ClF2NO2.C9H17FN2O2.C2HF3O/c1-19(2,3)28-14(26)6-10-7-25(8-12(10)21)18(27)13-5-9-4-11(20)15(22)16(23)17(9)24-13;14-6-1-5-2-9(19-12(5)11(17)10(6)16)13(21)20-3-7(15)8(18)4-20;10-4-1-3-2-5(9(14)15)13-8(3)7(12)6(4)11;1-9(2,3)14-8(13)12-7-5-11-4-6(7)10;3-2(4,5)1-6/h4-5,10,12,24H,6-8H2,1-3H3;1-2,7-8,19H,3-4,18H2;1-2,13H,(H,14,15);6-7,11H,4-5H2,1-3H3,(H,12,13);1H/t10-,12+;7-,8+;;6-,7+;/m01.1./s1
• InChIKey: MWXKYGYKFXWTBZ-GAOVWTIISA-N
• XLogP: 10.83
• TPSA: 245.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.38
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 159695179) is [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)C[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@H]1F.CC(C)(C)OC(=O)N[C@H]1CNC[C@H]1F.N[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@H]1F.O=C(O)c1cc2cc(Cl)c(F)c(F)c2[nH]1.O=CC(F)(F)F.

What is the InChIKey of [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is MWXKYGYKFXWTBZ-GAOVWTIISA-N. The full InChI is InChI=1S/C19H20ClF3N2O3.C13H11ClF3N3O.C9H4ClF2NO2.C9H17FN2O2.C2HF3O/c1-19(2,3)28-14(26)6-10-7-25(8-12(10)21)18(27)13-5-9-4-11(20)15(22)16(23)17(9)24-13;14-6-1-5-2-9(19-12(5)11(17)10(6)16)13(21)20-3-7(15)8(18)4-20;10-4-1-3-2-5(9(14)15)13-8(3)7(12)6(4)11;1-9(2,3)14-8(13)12-7-5-11-4-6(7)10;3-2(4,5)1-6/h4-5,10,12,24H,6-8H2,1-3H3;1-2,7-8,19H,3-4,18H2;1-2,13H,(H,14,15);6-7,11H,4-5H2,1-3H3,(H,12,13);1H/t10-,12+;7-,8+;;6-,7+;/m01.1./s1.

What are the key properties of [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde?

[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1268.38 g/mol, XLogP of 10.83, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159695179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).