(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C12H13BrF2N2O — CID 138013376

IUPAC(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H13BrF2N2O/c13-8-1-2-10(15)7(3-8)5-17-6-9(14)4-11(17)12(16)18/h1-3,9,11H,4-6H2,(H2,16,18)/t9-,11+/m1/s1
InChIKeyHXYNSGQKHRWMKL-KOLCDFICSA-N
MW319.15 g/mol
LogP1.99
Rot. Bonds3

About (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 138013376) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID138013376
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H13BrF2N2O/c13-8-1-2-10(15)7(3-8)5-17-6-9(14)4-11(17)12(16)18/h1-3,9,11H,4-6H2,(H2,16,18)/t9-,11+/m1/s1
InChIKeyHXYNSGQKHRWMKL-KOLCDFICSA-N
XLogP1.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 121416136
(2S,4S)-1-[(5-bromo-2-chlorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128979984
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502
(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128979806
(2S,4R)-4-fluoro-1-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 120963302
1-(5-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60954721
1-[(5-bromo-2-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051648
1-(4-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60954722
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 43187006
1-(2-chloroethyl)-4-fluoropyrrolidine-2-carboxamide
CID 90955627
(2S,4R)-4-fluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 120963288
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 138013376) is (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](F)CN1Cc1cc(Br)ccc1F.
What is the InChIKey of (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HXYNSGQKHRWMKL-KOLCDFICSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-8-1-2-10(15)7(3-8)5-17-6-9(14)4-11(17)12(16)18/h1-3,9,11H,4-6H2,(H2,16,18)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 319.15 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 138013376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).