(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid

C18H22F4N6O3 — CID 87583693

IUPAC(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1C(=O)O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C18H22F4N6O3/c19-17(20)10-27(11-18(17,21)22)14(29)13-8-12(9-28(13)16(30)31)25-4-6-26(7-5-25)15-23-2-1-3-24-15/h1-3,12-13H,4-11H2,(H,30,31)/t12-,13-/m0/s1
InChIKeyLSSZCVJKWSAOLH-STQMWFEESA-N
MW446.41 g/mol
LogP0.83
Rot. Bonds3

About (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid

(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid (PubChem CID 87583693) has the molecular formula C18H22F4N6O3 and a molecular weight of 446.41 g/mol. Its IUPAC name is (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid
PubChem CID87583693
Molecular FormulaC18H22F4N6O3
Molecular Weight446.41 g/mol
Exact Mass446.17
IUPAC Name(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1C(=O)O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C18H22F4N6O3/c19-17(20)10-27(11-18(17,21)22)14(29)13-8-12(9-28(13)16(30)31)25-4-6-26(7-5-25)15-23-2-1-3-24-15/h1-3,12-13H,4-11H2,(H,30,31)/t12-,13-/m0/s1
InChIKeyLSSZCVJKWSAOLH-STQMWFEESA-N
XLogP0.83
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.83
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)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid (CID 87583693) is (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid is O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1C(=O)O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid?
The InChIKey is LSSZCVJKWSAOLH-STQMWFEESA-N. The full InChI is InChI=1S/C18H22F4N6O3/c19-17(20)10-27(11-18(17,21)22)14(29)13-8-12(9-28(13)16(30)31)25-4-6-26(7-5-25)15-23-2-1-3-24-15/h1-3,12-13H,4-11H2,(H,30,31)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid?
(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid has a molecular weight of 446.41 g/mol, XLogP of 0.83, 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)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87583693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).