2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C16H20BrF2N3O3 — CID 167529627

IUPAC2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCc1cc(F)c(Br)nc1NC(=O)C1CC(F)CN1C(=O)OCC(C)C
InChIInChI=1S/C16H20BrF2N3O3/c1-8(2)7-25-16(24)22-6-10(18)5-12(22)15(23)21-14-9(3)4-11(19)13(17)20-14/h4,8,10,12H,5-7H2,1-3H3,(H,20,21,23)
InChIKeyKSNZHJRJUQSPHP-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.44
Rot. Bonds4

About 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 167529627) has the molecular formula C16H20BrF2N3O3 and a molecular weight of 420.25 g/mol. Its IUPAC name is 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID167529627
Molecular FormulaC16H20BrF2N3O3
Molecular Weight420.25 g/mol
Exact Mass419.07
IUPAC Name2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCc1cc(F)c(Br)nc1NC(=O)C1CC(F)CN1C(=O)OCC(C)C
InChIInChI=1S/C16H20BrF2N3O3/c1-8(2)7-25-16(24)22-6-10(18)5-12(22)15(23)21-14-9(3)4-11(19)13(17)20-14/h4,8,10,12H,5-7H2,1-3H3,(H,20,21,23)
InChIKeyKSNZHJRJUQSPHP-UHFFFAOYSA-N
XLogP3.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622999
(2S,4R)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 137462261
2-methylpropyl (2S,4S)-4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 40830383
2-methylpropyl (2S,4R)-2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 774384
2-methylpropyl (2R,4R)-2-[(2,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 40592800
2-methylpropyl (2S,4R)-2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1233021
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126622890
2-methylpropyl 2-[(3-bromo-4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 5188630
N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 153456542
(1R,3S,5R)-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 135318781

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 167529627) is 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is Cc1cc(F)c(Br)nc1NC(=O)C1CC(F)CN1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is KSNZHJRJUQSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2N3O3/c1-8(2)7-25-16(24)22-6-10(18)5-12(22)15(23)21-14-9(3)4-11(19)13(17)20-14/h4,8,10,12H,5-7H2,1-3H3,(H,20,21,23).
What are the key properties of 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 420.25 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 167529627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).