[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate

C29H26BrFN6O5 — CID 139313778

IUPAC[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2cc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C[C@@H]1F
InChIInChI=1S/C29H26BrFN6O5/c1-15(38)21-12-36(23-8-7-18(9-20(21)23)19-10-32-16(2)33-11-19)14-26(40)37-13-22(31)28(42-17(3)39)27(37)29(41)35-25-6-4-5-24(30)34-25/h4-12,22,27-28H,13-14H2,1-3H3,(H,34,35,41)/t22-,27-,28+/m0/s1
InChIKeyJNOKUJUMTAUUOQ-QLCOJLISSA-N
MW637.47 g/mol
LogP3.89
Rot. Bonds7

About [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate

[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate (PubChem CID 139313778) has the molecular formula C29H26BrFN6O5 and a molecular weight of 637.47 g/mol. Its IUPAC name is [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
PubChem CID139313778
Molecular FormulaC29H26BrFN6O5
Molecular Weight637.47 g/mol
Exact Mass636.11
IUPAC Name[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2cc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C[C@@H]1F
InChIInChI=1S/C29H26BrFN6O5/c1-15(38)21-12-36(23-8-7-18(9-20(21)23)19-10-32-16(2)33-11-19)14-26(40)37-13-22(31)28(42-17(3)39)27(37)29(41)35-25-6-4-5-24(30)34-25/h4-12,22,27-28H,13-14H2,1-3H3,(H,34,35,41)/t22-,27-,28+/m0/s1
InChIKeyJNOKUJUMTAUUOQ-QLCOJLISSA-N
XLogP3.89
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118323588
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
(1R,3S,5S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175776791
(2R,3R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-azido-N-(6-bromo-2-pyridinyl)-3-fluoropyrrolidine-2-carboxamide
CID 126643156
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(propylamino)pyrimidin-5-yl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 158704505
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415
CID 157418870
CID 157418870
(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643446
1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
CID 126623979
ethyl 2-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidin-2-yl]acetate
CID 169052599
(2S,4R)-1-[2-[3-acetyl-5-[1-(2-oxo-2-pyrimidin-2-ylethyl)cyclopropyl]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 160824871
CID 161419303
CID 161419303

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate (CID 139313778) is [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate is CC(=O)O[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2cc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)C[C@@H]1F.
What is the InChIKey of [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
The InChIKey is JNOKUJUMTAUUOQ-QLCOJLISSA-N. The full InChI is InChI=1S/C29H26BrFN6O5/c1-15(38)21-12-36(23-8-7-18(9-20(21)23)19-10-32-16(2)33-11-19)14-26(40)37-13-22(31)28(42-17(3)39)27(37)29(41)35-25-6-4-5-24(30)34-25/h4-12,22,27-28H,13-14H2,1-3H3,(H,34,35,41)/t22-,27-,28+/m0/s1.
What are the key properties of [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate?
[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate has a molecular weight of 637.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate is sourced from PubChem (CID 139313778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).