tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C46H42BrCl3F3N5O9 — CID 159658333

About tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 159658333) has the molecular formula C46H42BrCl3F3N5O9 and a molecular weight of 1052.12 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 159658333
• Molecular Formula: C46H42BrCl3F3N5O9
• Molecular Weight: 1052.12 g/mol
• Exact Mass: 1049.12
• IUPAC Name: tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC(C)(C)OC(=O)CBr.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)COc2ccnc(Cl)c2)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)COc1ccnc(Cl)c1.O=c1cc[nH]c(Cl)c1
• InChI: InChI=1S/C28H21ClF3N3O3.C7H6ClNO3.C6H11BrO2.C5H4ClNO/c29-26-14-22(5-7-34-26)38-15-21(36)11-18(8-16-9-19(30)13-20(31)10-16)27-23(2-1-6-35-27)17-3-4-25(32)24(12-17)28(33)37;8-6-3-5(1-2-9-6)12-4-7(10)11;1-6(2,3)9-5(8)4-7;6-5-3-4(8)1-2-7-5/h1-7,9-10,12-14,18H,8,11,15H2,(H2,33,37);1-3H,4H2,(H,10,11);4H2,1-3H3;1-3H,(H,7,8)/t18-;;;/m1.../s1
• InChIKey: MSLQHOLBFLXHNQ-YTNSDAIYSA-N
• XLogP: 9.63
• TPSA: 213.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.12
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 159658333) is tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CC(C)(C)OC(=O)CBr.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)COc2ccnc(Cl)c2)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)COc1ccnc(Cl)c1.O=c1cc[nH]c(Cl)c1.

What is the InChIKey of tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MSLQHOLBFLXHNQ-YTNSDAIYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O3.C7H6ClNO3.C6H11BrO2.C5H4ClNO/c29-26-14-22(5-7-34-26)38-15-21(36)11-18(8-16-9-19(30)13-20(31)10-16)27-23(2-1-6-35-27)17-3-4-25(32)24(12-17)28(33)37;8-6-3-5(1-2-9-6)12-4-7(10)11;1-6(2,3)9-5(8)4-7;6-5-3-4(8)1-2-7-5/h1-7,9-10,12-14,18H,8,11,15H2,(H2,33,37);1-3H,4H2,(H,10,11);4H2,1-3H3;1-3H,(H,7,8)/t18-;;;/m1.../s1.

What are the key properties of tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1052.12 g/mol, XLogP of 9.63, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 159658333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).