(7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine

C44H47BrF4N10O2 — CID 157302490

IUPAC(7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine
SMILESFc1ccc(Br)nc1.O=C1C(CCCc2c(F)ccc3nccn23)C[C@H]2CN(c3ccc(F)cn3)CCN12.O=C1[C@@H](CCCc2c(F)ccc3nccn23)C[C@H]2CNCCN12
InChIInChI=1S/C22H23F2N5O.C17H21FN4O.C5H3BrFN/c23-16-4-6-20(26-13-16)27-10-11-28-17(14-27)12-15(22(28)30)2-1-3-19-18(24)5-7-21-25-8-9-29(19)21;18-14-4-5-16-20-7-9-22(16)15(14)3-1-2-12-10-13-11-19-6-8-21(13)17(12)23;6-5-2-1-4(7)3-8-5/h4-9,13,15,17H,1-3,10-12,14H2;4-5,7,9,12-13,19H,1-3,6,8,10-11H2;1-3H/t15?,17-;12-,13-;/m00./s1
InChIKeyBCBIHQAHMZTRCW-ZTPQQILCSA-N
MW903.82 g/mol
LogP6.67
Rot. Bonds9

About (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine

(7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine (PubChem CID 157302490) has the molecular formula C44H47BrF4N10O2 and a molecular weight of 903.82 g/mol. Its IUPAC name is (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine.

Molecular Properties

Compound Name(7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine
PubChem CID157302490
Molecular FormulaC44H47BrF4N10O2
Molecular Weight903.82 g/mol
Exact Mass902.30
IUPAC Name(7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine
SMILESFc1ccc(Br)nc1.O=C1C(CCCc2c(F)ccc3nccn23)C[C@H]2CN(c3ccc(F)cn3)CCN12.O=C1[C@@H](CCCc2c(F)ccc3nccn23)C[C@H]2CNCCN12
InChIInChI=1S/C22H23F2N5O.C17H21FN4O.C5H3BrFN/c23-16-4-6-20(26-13-16)27-10-11-28-17(14-27)12-15(22(28)30)2-1-3-19-18(24)5-7-21-25-8-9-29(19)21;18-14-4-5-16-20-7-9-22(16)15(14)3-1-2-12-10-13-11-19-6-8-21(13)17(12)23;6-5-2-1-4(7)3-8-5/h4-9,13,15,17H,1-3,10-12,14H2;4-5,7,9,12-13,19H,1-3,6,8,10-11H2;1-3H/t15?,17-;12-,13-;/m00./s1
InChIKeyBCBIHQAHMZTRCW-ZTPQQILCSA-N
XLogP6.67
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.82
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine with MolForge

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Related Compounds

[2-[6-[(3aS,7aR)-6-[2-[4-ethenyl-5-(methylideneamino)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129235992
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[5-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 129236564
2-Methyl-8-[8-[1-oxo-8-[7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-2,8-diazaspiro[4.5]decan-3-yl]-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 145391102
[2-[5-[(3aS,7aR)-6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 155131871
[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
CID 155131890
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[6-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 155132028
potassium;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-iodopyridine;2-bromo-5-(3,3,3-trifluoropropyl)pyridine;trifluoro(propyl)boranuide
CID 157177692
(7S,8aS)-2-benzyl-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-benzyl-7-[3-([1,2,4]triazolo[1,5-a]pyridin-5-yl)prop-2-ynyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-5-yl)propyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromo-[1,2,4]triazolo[1,5-a]pyridine;2-fluoro-6-(trifluoromethyl)pyridine
CID 157704715
6-Bromoimidazo[1,2-a]pyrazine;6-(4-fluorophenyl)imidazo[1,2-a]pyrazine;1-[3-[6-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;6-(4-fluorophenyl)-3-iodoimidazo[1,2-a]pyrazine
CID 158076749
(7S,8aS)-2-(3-fluoro-4-pyridinyl)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;5-bromoimidazo[1,2-a]pyridine;bis(tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylpropyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate);tert-butyl (8aS)-7-(3-imidazo[1,2-a]pyridin-5-ylprop-2-ynyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde
CID 158998901
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3-methylpiperazin-1-yl]-2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one;2-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 159317470
3,3-difluoro-1-methyl-4-propan-2-ylpiperidine;3,5-difluoro-1-methyl-4-propan-2-ylpiperidine;1,1-difluoro-2-propan-2-ylcyclohexane;3,5-difluoro-4-propan-2-ylpiperidine;1,3-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydroindolizine;3-fluoro-1-methyl-4-propan-2-ylpiperidine;1-fluoro-2-propan-2-ylcyclohexane;1-methyl-7-propan-2-yl-2,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one;1-methyl-4-propan-2-ylpiperidin-2-one;3-methyl-7-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;7-propan-2-yl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one;7-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;7-propan-2-yl-5,6,7,8-tetrahydroindolizine
CID 160065242

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine?
The IUPAC name of (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine (CID 157302490) is (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine.
What is the SMILES notation for (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine?
The canonical SMILES for (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine is Fc1ccc(Br)nc1.O=C1C(CCCc2c(F)ccc3nccn23)C[C@H]2CN(c3ccc(F)cn3)CCN12.O=C1[C@@H](CCCc2c(F)ccc3nccn23)C[C@H]2CNCCN12.
What is the InChIKey of (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine?
The InChIKey is BCBIHQAHMZTRCW-ZTPQQILCSA-N. The full InChI is InChI=1S/C22H23F2N5O.C17H21FN4O.C5H3BrFN/c23-16-4-6-20(26-13-16)27-10-11-28-17(14-27)12-15(22(28)30)2-1-3-19-18(24)5-7-21-25-8-9-29(19)21;18-14-4-5-16-20-7-9-22(16)15(14)3-1-2-12-10-13-11-19-6-8-21(13)17(12)23;6-5-2-1-4(7)3-8-5/h4-9,13,15,17H,1-3,10-12,14H2;4-5,7,9,12-13,19H,1-3,6,8,10-11H2;1-3H/t15?,17-;12-,13-;/m00./s1.
What are the key properties of (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine?
(7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine has a molecular weight of 903.82 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(6-fluoroimidazo[1,2-a]pyridin-5-yl)propyl]-2-(5-fluoro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-fluoropyridine is sourced from PubChem (CID 157302490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).