[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

C13H13ClF3N5O — CID 168844112

IUPAC[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](CN=[N+]=[N-])C1
InChIInChI=1S/C13H13ClF3N5O/c1-7-4-9(13(15,16)17)20-11(14)10(7)12(23)22-3-2-8(6-22)5-19-21-18/h4,8H,2-3,5-6H2,1H3/t8-/m1/s1
InChIKeyCXHJSDRILQKBGX-MRVPVSSYSA-N
MW347.73 g/mol
LogP3.83
Rot. Bonds3

About [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone

[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 168844112) has the molecular formula C13H13ClF3N5O and a molecular weight of 347.73 g/mol. Its IUPAC name is [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID168844112
Molecular FormulaC13H13ClF3N5O
Molecular Weight347.73 g/mol
Exact Mass347.08
IUPAC Name[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](CN=[N+]=[N-])C1
InChIInChI=1S/C13H13ClF3N5O/c1-7-4-9(13(15,16)17)20-11(14)10(7)12(23)22-3-2-8(6-22)5-19-21-18/h4,8H,2-3,5-6H2,1H3/t8-/m1/s1
InChIKeyCXHJSDRILQKBGX-MRVPVSSYSA-N
XLogP3.83
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3-aminopyrrolidin-1-yl)-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 168952576
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 62370587
(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697918
(5-bromo-2-chloro-6-methyl-3-pyridinyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 138013349
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843
[3-(dimethylamino)phenyl]-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 146078748
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
CID 124613304
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 124849818
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone
CID 124611196
ethyl 2-ethoxy-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68683222
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 168844112) is [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](CN=[N+]=[N-])C1.
What is the InChIKey of [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is CXHJSDRILQKBGX-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O/c1-7-4-9(13(15,16)17)20-11(14)10(7)12(23)22-3-2-8(6-22)5-19-21-18/h4,8H,2-3,5-6H2,1H3/t8-/m1/s1.
What are the key properties of [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 347.73 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(azidomethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 168844112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).