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

C17H22F4N6O — CID 44565583

IUPAC[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C17H22F4N6O/c18-16(19)10-27(11-17(16,20)21)14(28)13-8-12(9-24-13)25-4-6-26(7-5-25)15-22-2-1-3-23-15/h1-3,12-13,24H,4-11H2/t12-,13-/m0/s1
InChIKeyCKWFAXHAVMYEEF-STQMWFEESA-N
MW402.40 g/mol
LogP0.44
Rot. Bonds3

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

[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone (PubChem CID 44565583) has the molecular formula C17H22F4N6O and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
PubChem CID44565583
Molecular FormulaC17H22F4N6O
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C17H22F4N6O/c18-16(19)10-27(11-17(16,20)21)14(28)13-8-12(9-24-13)25-4-6-26(7-5-25)15-22-2-1-3-23-15/h1-3,12-13,24H,4-11H2/t12-,13-/m0/s1
InChIKeyCKWFAXHAVMYEEF-STQMWFEESA-N
XLogP0.44
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The IUPAC name of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone (CID 44565583) is [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone is O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The InChIKey is CKWFAXHAVMYEEF-STQMWFEESA-N. The full InChI is InChI=1S/C17H22F4N6O/c18-16(19)10-27(11-17(16,20)21)14(28)13-8-12(9-24-13)25-4-6-26(7-5-25)15-22-2-1-3-23-15/h1-3,12-13,24H,4-11H2/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone has a molecular weight of 402.40 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 44565583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).