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

C14H15ClF3N5O — CID 168844028

IUPAC[(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](C(C)N=[N+]=[N-])C1
InChIInChI=1S/C14H15ClF3N5O/c1-7-5-10(14(16,17)18)20-12(15)11(7)13(24)23-4-3-9(6-23)8(2)21-22-19/h5,8-9H,3-4,6H2,1-2H3/t8?,9-/m0/s1
InChIKeyMLPSBZQHEZZSMJ-GKAPJAKFSA-N
MW361.76 g/mol
LogP4.22
Rot. Bonds3

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

[(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 168844028) has the molecular formula C14H15ClF3N5O and a molecular weight of 361.76 g/mol. Its IUPAC name is [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID168844028
Molecular FormulaC14H15ClF3N5O
Molecular Weight361.76 g/mol
Exact Mass361.09
IUPAC Name[(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1cc(C(F)(F)F)nc(Cl)c1C(=O)N1CC[C@H](C(C)N=[N+]=[N-])C1
InChIInChI=1S/C14H15ClF3N5O/c1-7-5-10(14(16,17)18)20-12(15)11(7)13(24)23-4-3-9(6-23)8(2)21-22-19/h5,8-9H,3-4,6H2,1-2H3/t8?,9-/m0/s1
InChIKeyMLPSBZQHEZZSMJ-GKAPJAKFSA-N
XLogP4.22
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 168844028) is [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-(1-azidoethyl)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](C(C)N=[N+]=[N-])C1.
What is the InChIKey of [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is MLPSBZQHEZZSMJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H15ClF3N5O/c1-7-5-10(14(16,17)18)20-12(15)11(7)13(24)23-4-3-9(6-23)8(2)21-22-19/h5,8-9H,3-4,6H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 361.76 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1-azidoethyl)pyrrolidin-1-yl]-[2-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 168844028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).