(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C11H11BrClFN2O — CID 138013349

IUPAC(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1nc(Cl)c(C(=O)N2CC[C@H](F)C2)cc1Br
InChIInChI=1S/C11H11BrClFN2O/c1-6-9(12)4-8(10(13)15-6)11(17)16-3-2-7(14)5-16/h4,7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyBJZMBAWNULACED-ZETCQYMHSA-N
MW321.58 g/mol
LogP2.99
Rot. Bonds1

About (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone

(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 138013349) has the molecular formula C11H11BrClFN2O and a molecular weight of 321.58 g/mol. Its IUPAC name is (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID138013349
Molecular FormulaC11H11BrClFN2O
Molecular Weight321.58 g/mol
Exact Mass319.97
IUPAC Name(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1nc(Cl)c(C(=O)N2CC[C@H](F)C2)cc1Br
InChIInChI=1S/C11H11BrClFN2O/c1-6-9(12)4-8(10(13)15-6)11(17)16-3-2-7(14)5-16/h4,7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyBJZMBAWNULACED-ZETCQYMHSA-N
XLogP2.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.58
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2-chloro-6-methylpyridine-3-carbaldehyde
CID 124253081
2,6-Dichloro-N,N-diethyl-5-fluoronicotinamide
CID 87735765
2,6-dichloro-5-fluoro-N-methyl-N-propylpyridine-3-carboxamide
CID 143391699
2-bromo-6-chloro-N-cyclohexyl-5-fluoropyridine-3-carboxamide
CID 143664413
2-chloro-3-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-6-methyl-1,6-naphthyridin-5-one
CID 144033230
[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 155441644
4-chloro-6-methyl-2-(1,1,1-trifluoropropan-2-yl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 164810416
[(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 168844028
[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 168844112
[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 168844437
[(3S)-3-[(1S)-1-azidoethyl]pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 168844488
[3-(Aminomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 168952615

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 138013349) is (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone is Cc1nc(Cl)c(C(=O)N2CC[C@H](F)C2)cc1Br.
What is the InChIKey of (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is BJZMBAWNULACED-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrClFN2O/c1-6-9(12)4-8(10(13)15-6)11(17)16-3-2-7(14)5-16/h4,7H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 321.58 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 138013349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).