1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone

C15H15ClF3N3O3 — CID 89392538

IUPAC1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone
SMILESCC1(O)C(O)C(C(=O)C(F)(F)F)=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C15H15ClF3N3O3/c1-14(25)11(23)10(12(24)15(17,18)19)13-21(4-5-22(13)14)7-8-2-3-9(16)20-6-8/h2-3,6,11,23,25H,4-5,7H2,1H3
InChIKeyRPUFJAFLPSTQFQ-UHFFFAOYSA-N
MW377.75 g/mol
LogP1.28
Rot. Bonds3

About 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone

1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone (PubChem CID 89392538) has the molecular formula C15H15ClF3N3O3 and a molecular weight of 377.75 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone
PubChem CID89392538
Molecular FormulaC15H15ClF3N3O3
Molecular Weight377.75 g/mol
Exact Mass377.08
IUPAC Name1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone
SMILESCC1(O)C(O)C(C(=O)C(F)(F)F)=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C15H15ClF3N3O3/c1-14(25)11(23)10(12(24)15(17,18)19)13-21(4-5-22(13)14)7-8-2-3-9(16)20-6-8/h2-3,6,11,23,25H,4-5,7H2,1H3
InChIKeyRPUFJAFLPSTQFQ-UHFFFAOYSA-N
XLogP1.28
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone (CID 89392538) is 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone is CC1(O)C(O)C(C(=O)C(F)(F)F)=C2N(Cc3ccc(Cl)nc3)CCN21.
What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?
The InChIKey is RPUFJAFLPSTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3/c1-14(25)11(23)10(12(24)15(17,18)19)13-21(4-5-22(13)14)7-8-2-3-9(16)20-6-8/h2-3,6,11,23,25H,4-5,7H2,1H3.
What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone?
1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone has a molecular weight of 377.75 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazol-7-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 89392538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).