[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride

C17H24Cl2F4N6O — CID 142685421

IUPAC[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](C2CN(c3ncccn3)CCN2)CN1)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C17H22F4N6O.2ClH/c18-16(19)9-27(10-17(16,20)21)14(28)12-6-11(7-25-12)13-8-26(5-4-22-13)15-23-2-1-3-24-15;;/h1-3,11-13,22,25H,4-10H2;2*1H/t11-,12-,13?;;/m0../s1
InChIKeyMISKWBJCERZLIN-CJZWAJNOSA-N
MW475.32 g/mol
LogP1.19
Rot. Bonds3

About [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride

[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride (PubChem CID 142685421) has the molecular formula C17H24Cl2F4N6O and a molecular weight of 475.32 g/mol. Its IUPAC name is [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride
PubChem CID142685421
Molecular FormulaC17H24Cl2F4N6O
Molecular Weight475.32 g/mol
Exact Mass474.13
IUPAC Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](C2CN(c3ncccn3)CCN2)CN1)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C17H22F4N6O.2ClH/c18-16(19)9-27(10-17(16,20)21)14(28)12-6-11(7-25-12)13-8-26(5-4-22-13)15-23-2-1-3-24-15;;/h1-3,11-13,22,25H,4-10H2;2*1H/t11-,12-,13?;;/m0../s1
InChIKeyMISKWBJCERZLIN-CJZWAJNOSA-N
XLogP1.19
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid
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[(2R)-4-(5-fluoropyrimidin-2-yl)piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95721720
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 11596607
[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 68810356
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
CID 133135825
[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
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piperidin-4-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;dihydrochloride
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[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride?
The IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride (CID 142685421) is [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1C[C@H](C2CN(c3ncccn3)CCN2)CN1)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride?
The InChIKey is MISKWBJCERZLIN-CJZWAJNOSA-N. The full InChI is InChI=1S/C17H22F4N6O.2ClH/c18-16(19)9-27(10-17(16,20)21)14(28)12-6-11(7-25-12)13-8-26(5-4-22-13)15-23-2-1-3-24-15;;/h1-3,11-13,22,25H,4-10H2;2*1H/t11-,12-,13?;;/m0../s1.
What are the key properties of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride?
[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride has a molecular weight of 475.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-2-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 142685421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).