(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine

C40H45ClF2N14O2 — CID 159568375

IUPAC(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1.O=C1[C@@H](CCCc2cccn3ncnc23)C[C@H]2CN(c3ncc(F)cn3)CCN12.O=C1[C@@H](CCCc2cccn3ncnc23)C[C@H]2CNCCN12
InChIInChI=1S/C20H22FN7O.C16H21N5O.C4H2ClFN2/c21-16-10-22-20(23-11-16)26-7-8-27-17(12-26)9-15(19(27)29)4-1-3-14-5-2-6-28-18(14)24-13-25-28;22-16-13(9-14-10-17-6-8-20(14)16)4-1-3-12-5-2-7-21-15(12)18-11-19-21;5-4-7-1-3(6)2-8-4/h2,5-6,10-11,13,15,17H,1,3-4,7-9,12H2;2,5,7,11,13-14,17H,1,3-4,6,8-10H2;1-2H/t15-,17-;13-,14-;/m00./s1
InChIKeyMHMMDBWHZTUBNP-JBYXGYSUSA-N
MW827.35 g/mol
LogP3.86
Rot. Bonds9

About (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine

(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine (PubChem CID 159568375) has the molecular formula C40H45ClF2N14O2 and a molecular weight of 827.35 g/mol. Its IUPAC name is (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine
PubChem CID159568375
Molecular FormulaC40H45ClF2N14O2
Molecular Weight827.35 g/mol
Exact Mass826.35
IUPAC Name(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1.O=C1[C@@H](CCCc2cccn3ncnc23)C[C@H]2CN(c3ncc(F)cn3)CCN12.O=C1[C@@H](CCCc2cccn3ncnc23)C[C@H]2CNCCN12
InChIInChI=1S/C20H22FN7O.C16H21N5O.C4H2ClFN2/c21-16-10-22-20(23-11-16)26-7-8-27-17(12-26)9-15(19(27)29)4-1-3-14-5-2-6-28-18(14)24-13-25-28;22-16-13(9-14-10-17-6-8-20(14)16)4-1-3-12-5-2-7-21-15(12)18-11-19-21;5-4-7-1-3(6)2-8-4/h2,5-6,10-11,13,15,17H,1,3-4,7-9,12H2;2,5,7,11,13-14,17H,1,3-4,6,8-10H2;1-2H/t15-,17-;13-,14-;/m00./s1
InChIKeyMHMMDBWHZTUBNP-JBYXGYSUSA-N
XLogP3.86
TPSA167.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine with MolForge

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Related Compounds

2-fluoro-N-(6-(1-(1-(4-fluorobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538641
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1-(pyridin-4-yl)piperidine-4-carboxamide
CID 118538702
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-(pyridin-4-ylcarbamoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538771
US10189836, Example 66
CID 129269791
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68913117
2-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199022
US10189836, Example 64
CID 129269793
US10189836, Example 35
CID 129269852
US12473304, Example 288
CID 156828951
US12473304, Example 43
CID 156829076
US12473304, Example 273
CID 156829519
US12187727, Example 132
CID 166585324

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine?
The IUPAC name of (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine (CID 159568375) is (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine.
What is the SMILES notation for (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine?
The canonical SMILES for (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine is Fc1cnc(Cl)nc1.O=C1[C@@H](CCCc2cccn3ncnc23)C[C@H]2CN(c3ncc(F)cn3)CCN12.O=C1[C@@H](CCCc2cccn3ncnc23)C[C@H]2CNCCN12.
What is the InChIKey of (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine?
The InChIKey is MHMMDBWHZTUBNP-JBYXGYSUSA-N. The full InChI is InChI=1S/C20H22FN7O.C16H21N5O.C4H2ClFN2/c21-16-10-22-20(23-11-16)26-7-8-27-17(12-26)9-15(19(27)29)4-1-3-14-5-2-6-28-18(14)24-13-25-28;22-16-13(9-14-10-17-6-8-20(14)16)4-1-3-12-5-2-7-21-15(12)18-11-19-21;5-4-7-1-3(6)2-8-4/h2,5-6,10-11,13,15,17H,1,3-4,7-9,12H2;2,5,7,11,13-14,17H,1,3-4,6,8-10H2;1-2H/t15-,17-;13-,14-;/m00./s1.
What are the key properties of (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine?
(7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine has a molecular weight of 827.35 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-2-(5-fluoropyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-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-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;2-chloro-5-fluoropyrimidine is sourced from PubChem (CID 159568375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).