(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

C20H17F4N3S — CID 142603094

IUPAC(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCc2cccnc2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C20H17F4N3S/c1-26-15(5-4-11-3-2-6-25-9-11)16-7-12(10-27(16)20(26)28)17-18(23)13(21)8-14(22)19(17)24/h2-3,6,8-9,12H,4-5,7,10H2,1H3/t12-/m0/s1
InChIKeyXMEGOAGGMRRLSS-LBPRGKRZSA-N
MW407.44 g/mol
LogP4.63
Rot. Bonds4

About (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione

(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (PubChem CID 142603094) has the molecular formula C20H17F4N3S and a molecular weight of 407.44 g/mol. Its IUPAC name is (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
PubChem CID142603094
Molecular FormulaC20H17F4N3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione
SMILESCn1c(CCc2cccnc2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C20H17F4N3S/c1-26-15(5-4-11-3-2-6-25-9-11)16-7-12(10-27(16)20(26)28)17-18(23)13(21)8-14(22)19(17)24/h2-3,6,8-9,12H,4-5,7,10H2,1H3/t12-/m0/s1
InChIKeyXMEGOAGGMRRLSS-LBPRGKRZSA-N
XLogP4.63
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(3-chloro-2,6-difluorophenyl)-1-(2-pyridin-3-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 154638365
2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid
CID 138680447
N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 154638402
(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
CID 166148966
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
3-[2-[4-(2,4,5-trifluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyridine;hydrate;dihydrochloride
CID 173365189
2-(2-pyridin-3-ylethyl)cyclopentan-1-one
CID 79429572
1-(2-bromo-5-fluorophenyl)-N-methyl-4-pyridin-3-ylbutan-2-amine
CID 105136731
5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714925
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 62532024
3-[[1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 77093463
3-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine
CID 56852589

Frequently Asked Questions

What is the IUPAC name of (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione (CID 142603094) is (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is Cn1c(CCc2cccnc2)c2n(c1=S)C[C@@H](c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is XMEGOAGGMRRLSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F4N3S/c1-26-15(5-4-11-3-2-6-25-9-11)16-7-12(10-27(16)20(26)28)17-18(23)13(21)8-14(22)19(17)24/h2-3,6,8-9,12H,4-5,7,10H2,1H3/t12-/m0/s1.
What are the key properties of (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione?
(6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 407.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-methyl-1-(2-pyridin-3-ylethyl)-6-(2,3,5,6-tetrafluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 142603094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).